(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde

C107H132F3N11O8 — CID 159206304

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde
SMILESCN(C)CCCOc1ccc(C=O)cc1.CN(C)CCCOc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.CN(C)CCCOc1ccc(CN[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.C[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H47F3N4O3.C32H42N4O2.C21H26N2O.C12H17NO2/c1-46(2)24-9-29-52-38-21-16-36(17-22-38)32-49(40(50)23-18-33-14-19-37(20-15-33)42(43,44)45)39(30-34-10-5-3-6-11-34)41(51)48-27-25-47(26-28-48)31-35-12-7-4-8-13-35;1-34(2)18-9-23-38-30-16-14-28(15-17-30)25-33-31(24-27-10-5-3-6-11-27)32(37)36-21-19-35(20-22-36)26-29-12-7-4-8-13-29;1-18(16-19-8-4-2-5-9-19)21(24)23-14-12-22(13-15-23)17-20-10-6-3-7-11-20;1-13(2)8-3-9-15-12-6-4-11(10-14)5-7-12/h3-8,10-23,39H,9,24-32H2,1-2H3;3-8,10-17,31,33H,9,18-26H2,1-2H3;2-11,18H,12-17H2,1H3;4-7,10H,3,8-9H2,1-2H3/b23-18+;;;/t39-;31-;18-;/m000./s1
InChIKeyKPXWUJFZFJAYRR-CVGLAPPXSA-N
MW1757.30 g/mol
LogP16.14
Rot. Bonds39

About (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde

(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde (PubChem CID 159206304) has the molecular formula C107H132F3N11O8 and a molecular weight of 1757.30 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde
PubChem CID159206304
Molecular FormulaC107H132F3N11O8
Molecular Weight1757.30 g/mol
Exact Mass1756.02
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde
SMILESCN(C)CCCOc1ccc(C=O)cc1.CN(C)CCCOc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.CN(C)CCCOc1ccc(CN[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.C[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C42H47F3N4O3.C32H42N4O2.C21H26N2O.C12H17NO2/c1-46(2)24-9-29-52-38-21-16-36(17-22-38)32-49(40(50)23-18-33-14-19-37(20-15-33)42(43,44)45)39(30-34-10-5-3-6-11-34)41(51)48-27-25-47(26-28-48)31-35-12-7-4-8-13-35;1-34(2)18-9-23-38-30-16-14-28(15-17-30)25-33-31(24-27-10-5-3-6-11-27)32(37)36-21-19-35(20-22-36)26-29-12-7-4-8-13-29;1-18(16-19-8-4-2-5-9-19)21(24)23-14-12-22(13-15-23)17-20-10-6-3-7-11-20;1-13(2)8-3-9-15-12-6-4-11(10-14)5-7-12/h3-8,10-23,39H,9,24-32H2,1-2H3;3-8,10-17,31,33H,9,18-26H2,1-2H3;2-11,18H,12-17H2,1H3;4-7,10H,3,8-9H2,1-2H3/b23-18+;;;/t39-;31-;18-;/m000./s1
InChIKeyKPXWUJFZFJAYRR-CVGLAPPXSA-N
XLogP16.14
TPSA157.47 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001757.30
LogP ≤ 516.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde with MolForge

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Related Compounds

4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
CID 21064294
N-((R)-1-(((S)-1-((4-(Aminomethyl)benzyl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-3-(4-ethoxyphenyl)-1-oxopropan-2-yl)benzamide
CID 71185716
N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 16294666
N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid
CID 44528812
N-[[1-[2-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44532896
4-ethoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
CID 44577888
N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide
CID 44577889
N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propan-2-yloxybenzamide
CID 44577890
4-butoxy-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
CID 44577891
4-[[[(2S)-2-[(4-phenoxybenzoyl)amino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzamide
CID 164627197
N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S)-2-(benzylamino)-2-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 168274299
(2S)-6-amino-N-[(2S)-6-amino-1-oxo-1-[[(1S)-2-oxo-2-(piperidin-4-ylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-yl]-2-[(2-phenylacetyl)amino]hexanamide
CID 168282150

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde (CID 159206304) is (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde is CN(C)CCCOc1ccc(C=O)cc1.CN(C)CCCOc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.CN(C)CCCOc1ccc(CN[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.C[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde?
The InChIKey is KPXWUJFZFJAYRR-CVGLAPPXSA-N. The full InChI is InChI=1S/C42H47F3N4O3.C32H42N4O2.C21H26N2O.C12H17NO2/c1-46(2)24-9-29-52-38-21-16-36(17-22-38)32-49(40(50)23-18-33-14-19-37(20-15-33)42(43,44)45)39(30-34-10-5-3-6-11-34)41(51)48-27-25-47(26-28-48)31-35-12-7-4-8-13-35;1-34(2)18-9-23-38-30-16-14-28(15-17-30)25-33-31(24-27-10-5-3-6-11-27)32(37)36-21-19-35(20-22-36)26-29-12-7-4-8-13-29;1-18(16-19-8-4-2-5-9-19)21(24)23-14-12-22(13-15-23)17-20-10-6-3-7-11-20;1-13(2)8-3-9-15-12-6-4-11(10-14)5-7-12/h3-8,10-23,39H,9,24-32H2,1-2H3;3-8,10-17,31,33H,9,18-26H2,1-2H3;2-11,18H,12-17H2,1H3;4-7,10H,3,8-9H2,1-2H3/b23-18+;;;/t39-;31-;18-;/m000./s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde?
(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde has a molecular weight of 1757.30 g/mol, XLogP of 16.14, 39 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one;(2S)-1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;4-[3-(dimethylamino)propoxy]benzaldehyde is sourced from PubChem (CID 159206304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).