(3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide

C121H167N17O4 — CID 158017844

IUPAC(3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
SMILESC/C(=C\c1ccccc1)CNCCCN1CCN[C@@H](Cc2ccccc2)C1.C/C(=C\c1ccccc1)CNCCCN1CCN[C@@H](Cc2ccccc2)C1.COc1cc(C(=O)N(CCCN2CCN[C@@H](Cc3ccccc3)C2)C/C(C)=C/c2ccccc2)cc(OC)c1OC.NCCCN1CCN[C@@H](Cc2ccccc2)C1.[C-]#[N+]CCN1CCN[C@@H](Cc2ccccc2)C1.c1ccc(C[C@H]2CNCCN2)cc1
InChIInChI=1S/C34H43N3O4.2C24H33N3.C14H19N3.C14H23N3.C11H16N2/c1-26(20-27-12-7-5-8-13-27)24-37(34(38)29-22-31(39-2)33(41-4)32(23-29)40-3)18-11-17-36-19-16-35-30(25-36)21-28-14-9-6-10-15-28;2*1-21(17-22-9-4-2-5-10-22)19-25-13-8-15-27-16-14-26-24(20-27)18-23-11-6-3-7-12-23;1-15-7-9-17-10-8-16-14(12-17)11-13-5-3-2-4-6-13;15-7-4-9-17-10-8-16-14(12-17)11-13-5-2-1-3-6-13;1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h5-10,12-15,20,22-23,30,35H,11,16-19,21,24-25H2,1-4H3;2*2-7,9-12,17,24-26H,8,13-16,18-20H2,1H3;2-6,14,16H,7-12H2;1-3,5-6,14,16H,4,7-12,15H2;1-5,11-13H,6-9H2/b26-20+;2*21-17+;;;/t30-;2*24-;2*14-;11-/m000000/s1
InChIKeyFFROEFINSHKEPQ-QJPKHSEOSA-N
MW1923.78 g/mol
LogP15.40
Rot. Bonds42

About (3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide

(3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide (PubChem CID 158017844) has the molecular formula C121H167N17O4 and a molecular weight of 1923.78 g/mol. Its IUPAC name is (3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide.

Molecular Properties

Compound Name(3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
PubChem CID158017844
Molecular FormulaC121H167N17O4
Molecular Weight1923.78 g/mol
Exact Mass1922.34
IUPAC Name(3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
SMILESC/C(=C\c1ccccc1)CNCCCN1CCN[C@@H](Cc2ccccc2)C1.C/C(=C\c1ccccc1)CNCCCN1CCN[C@@H](Cc2ccccc2)C1.COc1cc(C(=O)N(CCCN2CCN[C@@H](Cc3ccccc3)C2)C/C(C)=C/c2ccccc2)cc(OC)c1OC.NCCCN1CCN[C@@H](Cc2ccccc2)C1.[C-]#[N+]CCN1CCN[C@@H](Cc2ccccc2)C1.c1ccc(C[C@H]2CNCCN2)cc1
InChIInChI=1S/C34H43N3O4.2C24H33N3.C14H19N3.C14H23N3.C11H16N2/c1-26(20-27-12-7-5-8-13-27)24-37(34(38)29-22-31(39-2)33(41-4)32(23-29)40-3)18-11-17-36-19-16-35-30(25-36)21-28-14-9-6-10-15-28;2*1-21(17-22-9-4-2-5-10-22)19-25-13-8-15-27-16-14-26-24(20-27)18-23-11-6-3-7-12-23;1-15-7-9-17-10-8-16-14(12-17)11-13-5-3-2-4-6-13;15-7-4-9-17-10-8-16-14(12-17)11-13-5-2-1-3-6-13;1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h5-10,12-15,20,22-23,30,35H,11,16-19,21,24-25H2,1-4H3;2*2-7,9-12,17,24-26H,8,13-16,18-20H2,1H3;2-6,14,16H,7-12H2;1-3,5-6,14,16H,4,7-12,15H2;1-5,11-13H,6-9H2/b26-20+;2*21-17+;;;/t30-;2*24-;2*14-;11-/m000000/s1
InChIKeyFFROEFINSHKEPQ-QJPKHSEOSA-N
XLogP15.40
TPSA202.85 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001923.78
LogP ≤ 515.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide with MolForge

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Related Compounds

N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 87539342
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;N-(3-hydroxypropyl)-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 160848606
N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 143088027
3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42700768
3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 91252358
(2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide
CID 68682739
tert-butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-(isocyanomethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[2-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate;tert-butyl 2-[2-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzamide
CID 161036708
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
tert-butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl 2-(isocyanomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl 2-[2-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate);tert-butyl 2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid;3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 157288917
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 68682538
N-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 58927141
2-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-en-1-amine
CID 68681903

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?
The IUPAC name of (3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide (CID 158017844) is (3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide.
What is the SMILES notation for (3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?
The canonical SMILES for (3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide is C/C(=C\c1ccccc1)CNCCCN1CCN[C@@H](Cc2ccccc2)C1.C/C(=C\c1ccccc1)CNCCCN1CCN[C@@H](Cc2ccccc2)C1.COc1cc(C(=O)N(CCCN2CCN[C@@H](Cc3ccccc3)C2)C/C(C)=C/c2ccccc2)cc(OC)c1OC.NCCCN1CCN[C@@H](Cc2ccccc2)C1.[C-]#[N+]CCN1CCN[C@@H](Cc2ccccc2)C1.c1ccc(C[C@H]2CNCCN2)cc1.
What is the InChIKey of (3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?
The InChIKey is FFROEFINSHKEPQ-QJPKHSEOSA-N. The full InChI is InChI=1S/C34H43N3O4.2C24H33N3.C14H19N3.C14H23N3.C11H16N2/c1-26(20-27-12-7-5-8-13-27)24-37(34(38)29-22-31(39-2)33(41-4)32(23-29)40-3)18-11-17-36-19-16-35-30(25-36)21-28-14-9-6-10-15-28;2*1-21(17-22-9-4-2-5-10-22)19-25-13-8-15-27-16-14-26-24(20-27)18-23-11-6-3-7-12-23;1-15-7-9-17-10-8-16-14(12-17)11-13-5-3-2-4-6-13;15-7-4-9-17-10-8-16-14(12-17)11-13-5-2-1-3-6-13;1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h5-10,12-15,20,22-23,30,35H,11,16-19,21,24-25H2,1-4H3;2*2-7,9-12,17,24-26H,8,13-16,18-20H2,1H3;2-6,14,16H,7-12H2;1-3,5-6,14,16H,4,7-12,15H2;1-5,11-13H,6-9H2/b26-20+;2*21-17+;;;/t30-;2*24-;2*14-;11-/m000000/s1.
What are the key properties of (3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide?
(3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide has a molecular weight of 1923.78 g/mol, XLogP of 15.40, 42 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-(2-isocyanoethyl)piperazine;(2S)-2-benzylpiperazine;3-[(3S)-3-benzylpiperazin-1-yl]propan-1-amine;bis((E)-N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-2-methyl-3-phenylprop-2-en-1-amine);N-[3-[(3S)-3-benzylpiperazin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide is sourced from PubChem (CID 158017844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).