3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide

C35H43Cl2N3O — CID 22180235

IUPAC3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)c1cccc(N2CCN(CCC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1)C1CCCCC1
InChIInChI=1S/C35H43Cl2N3O/c1-26(2)40(32-8-4-3-5-9-32)35(41)29-7-6-10-33(25-29)39-23-21-38(22-24-39)20-19-34(27-11-15-30(36)16-12-27)28-13-17-31(37)18-14-28/h6-7,10-18,25-26,32,34H,3-5,8-9,19-24H2,1-2H3
InChIKeyDBJDOGAUERYLLZ-UHFFFAOYSA-N
MW592.66 g/mol
LogP8.52
Rot. Bonds9

About 3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide

3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide (PubChem CID 22180235) has the molecular formula C35H43Cl2N3O and a molecular weight of 592.66 g/mol. Its IUPAC name is 3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide
PubChem CID22180235
Molecular FormulaC35H43Cl2N3O
Molecular Weight592.66 g/mol
Exact Mass591.28
IUPAC Name3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C(=O)c1cccc(N2CCN(CCC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1)C1CCCCC1
InChIInChI=1S/C35H43Cl2N3O/c1-26(2)40(32-8-4-3-5-9-32)35(41)29-7-6-10-33(25-29)39-23-21-38(22-24-39)20-19-34(27-11-15-30(36)16-12-27)28-13-17-31(37)18-14-28/h6-7,10-18,25-26,32,34H,3-5,8-9,19-24H2,1-2H3
InChIKeyDBJDOGAUERYLLZ-UHFFFAOYSA-N
XLogP8.52
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide
CID 22180270
N-benzyl-N-butyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide
CID 22180178
6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol
CID 90902745
2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide
CID 22180224
(2R)-1-(4-chlorophenyl)-2-hydroxy-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 92967009
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-N-methylbenzamide
CID 18381967
4-chloro-N-cyclopentyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 67772988
N-benzyl-5-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-methyl-N-propan-2-ylbenzamide
CID 22180258
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
2-[cyclopropyl-[3-(4-phenylpiperazin-1-yl)propanoyl]amino]propanoic acid
CID 122067296
[1-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propyl] formate
CID 141319663
2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid
CID 70908076

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide (CID 22180235) is 3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide is CC(C)N(C(=O)c1cccc(N2CCN(CCC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1)C1CCCCC1.
What is the InChIKey of 3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide?
The InChIKey is DBJDOGAUERYLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43Cl2N3O/c1-26(2)40(32-8-4-3-5-9-32)35(41)29-7-6-10-33(25-29)39-23-21-38(22-24-39)20-19-34(27-11-15-30(36)16-12-27)28-13-17-31(37)18-14-28/h6-7,10-18,25-26,32,34H,3-5,8-9,19-24H2,1-2H3.
What are the key properties of 3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide?
3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide has a molecular weight of 592.66 g/mol, XLogP of 8.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-N-cyclohexyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 22180235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).