N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide

C39H44ClN3O — CID 22180270

IUPACN-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide
SMILESO=C(c1cccc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c1)N(Cc1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C39H44ClN3O/c40-35-21-19-31(20-22-35)30-43(36-16-8-3-9-17-36)39(44)34-15-10-18-37(29-34)42-27-25-41(26-28-42)24-23-38(32-11-4-1-5-12-32)33-13-6-2-7-14-33/h1-2,4-7,10-15,18-22,29,36,38H,3,8-9,16-17,23-28,30H2
InChIKeyWWILQBSBVAVHTG-UHFFFAOYSA-N
MW606.25 g/mol
LogP8.66
Rot. Bonds10

About N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide

N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide (PubChem CID 22180270) has the molecular formula C39H44ClN3O and a molecular weight of 606.25 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide
PubChem CID22180270
Molecular FormulaC39H44ClN3O
Molecular Weight606.25 g/mol
Exact Mass605.32
IUPAC NameN-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide
SMILESO=C(c1cccc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c1)N(Cc1ccc(Cl)cc1)C1CCCCC1
InChIInChI=1S/C39H44ClN3O/c40-35-21-19-31(20-22-35)30-43(36-16-8-3-9-17-36)39(44)34-15-10-18-37(29-34)42-27-25-41(26-28-42)24-23-38(32-11-4-1-5-12-32)33-13-6-2-7-14-33/h1-2,4-7,10-15,18-22,29,36,38H,3,8-9,16-17,23-28,30H2
InChIKeyWWILQBSBVAVHTG-UHFFFAOYSA-N
XLogP8.66
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.25
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide (CID 22180270) is N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide is O=C(c1cccc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c1)N(Cc1ccc(Cl)cc1)C1CCCCC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide?
The InChIKey is WWILQBSBVAVHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN3O/c40-35-21-19-31(20-22-35)30-43(36-16-8-3-9-17-36)39(44)34-15-10-18-37(29-34)42-27-25-41(26-28-42)24-23-38(32-11-4-1-5-12-32)33-13-6-2-7-14-33/h1-2,4-7,10-15,18-22,29,36,38H,3,8-9,16-17,23-28,30H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide?
N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide has a molecular weight of 606.25 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 22180270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).