2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one

C30H33Cl2N3O — CID 91129128

IUPAC2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one
SMILESCN1CCN(C(=O)C(Cc2ccc(-c3ccccc3)cc2)NCC2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIInChI=1S/C30H33Cl2N3O/c1-34-15-17-35(18-16-34)29(36)28(19-22-7-9-24(10-8-22)23-5-3-2-4-6-23)33-21-30(13-14-30)26-12-11-25(31)20-27(26)32/h2-12,20,28,33H,13-19,21H2,1H3
InChIKeyVAUKUGTWMVPASU-UHFFFAOYSA-N
MW522.52 g/mol
LogP5.67
Rot. Bonds8

About 2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one

2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one (PubChem CID 91129128) has the molecular formula C30H33Cl2N3O and a molecular weight of 522.52 g/mol. Its IUPAC name is 2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one
PubChem CID91129128
Molecular FormulaC30H33Cl2N3O
Molecular Weight522.52 g/mol
Exact Mass521.20
IUPAC Name2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one
SMILESCN1CCN(C(=O)C(Cc2ccc(-c3ccccc3)cc2)NCC2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIInChI=1S/C30H33Cl2N3O/c1-34-15-17-35(18-16-34)29(36)28(19-22-7-9-24(10-8-22)23-5-3-2-4-6-23)33-21-30(13-14-30)26-12-11-25(31)20-27(26)32/h2-12,20,28,33H,13-19,21H2,1H3
InChIKeyVAUKUGTWMVPASU-UHFFFAOYSA-N
XLogP5.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one with MolForge

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Related Compounds

N-[3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 75229212
1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]cyclopropane-1-carboxamide
CID 75229165
(2R)-3-(4-chlorophenyl)-2-[2-(methylamino)propylamino]-1-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)propan-1-one
CID 11691291
1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-[2-(trifluoromethyl)phenyl]butan-2-yl]cyclopropane-1-carboxamide
CID 90776730
1-(3,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 46893094
N-[3-(2,4-dichlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 75229363
N-[3-(4-bromophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 76554619
4-[[[1-(2,4-dichlorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122032223
[(2R)-3-[4-(benzylamino)phenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamic acid
CID 174220120
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
1-(4-methylpiperazin-1-yl)-2,3-diphenylpropan-1-one
CID 71449759
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one?
The IUPAC name of 2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one (CID 91129128) is 2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for 2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one?
The canonical SMILES for 2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one is CN1CCN(C(=O)C(Cc2ccc(-c3ccccc3)cc2)NCC2(c3ccc(Cl)cc3Cl)CC2)CC1.
What is the InChIKey of 2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one?
The InChIKey is VAUKUGTWMVPASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O/c1-34-15-17-35(18-16-34)29(36)28(19-22-7-9-24(10-8-22)23-5-3-2-4-6-23)33-21-30(13-14-30)26-12-11-25(31)20-27(26)32/h2-12,20,28,33H,13-19,21H2,1H3.
What are the key properties of 2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one?
2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one has a molecular weight of 522.52 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dichlorophenyl)cyclopropyl]methylamino]-1-(4-methylpiperazin-1-yl)-3-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 91129128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).