2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide

C35H42ClN3O — CID 22180224

IUPAC2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cccc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c1Cl)C1CCCCC1
InChIInChI=1S/C35H42ClN3O/c1-2-22-39(30-17-10-5-11-18-30)35(40)32-19-12-20-33(34(32)36)38-26-24-37(25-27-38)23-21-31(28-13-6-3-7-14-28)29-15-8-4-9-16-29/h2-4,6-9,12-16,19-20,30-31H,1,5,10-11,17-18,21-27H2
InChIKeyWLBATHXEABIRRF-UHFFFAOYSA-N
MW556.19 g/mol
LogP7.65
Rot. Bonds10

About 2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide

2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide (PubChem CID 22180224) has the molecular formula C35H42ClN3O and a molecular weight of 556.19 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide
PubChem CID22180224
Molecular FormulaC35H42ClN3O
Molecular Weight556.19 g/mol
Exact Mass555.30
IUPAC Name2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cccc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c1Cl)C1CCCCC1
InChIInChI=1S/C35H42ClN3O/c1-2-22-39(30-17-10-5-11-18-30)35(40)32-19-12-20-33(34(32)36)38-26-24-37(25-27-38)23-21-31(28-13-6-3-7-14-28)29-15-8-4-9-16-29/h2-4,6-9,12-16,19-20,30-31H,1,5,10-11,17-18,21-27H2
InChIKeyWLBATHXEABIRRF-UHFFFAOYSA-N
XLogP7.65
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.19
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide (CID 22180224) is 2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide is C=CCN(C(=O)c1cccc(N2CCN(CCC(c3ccccc3)c3ccccc3)CC2)c1Cl)C1CCCCC1.
What is the InChIKey of 2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide?
The InChIKey is WLBATHXEABIRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN3O/c1-2-22-39(30-17-10-5-11-18-30)35(40)32-19-12-20-33(34(32)36)38-26-24-37(25-27-38)23-21-31(28-13-6-3-7-14-28)29-15-8-4-9-16-29/h2-4,6-9,12-16,19-20,30-31H,1,5,10-11,17-18,21-27H2.
What are the key properties of 2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide?
2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide has a molecular weight of 556.19 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-3-[4-(3,3-diphenylpropyl)piperazin-1-yl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 22180224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).