2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide

C38H42N4O2 — CID 4239888

IUPAC2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide
SMILESO=C(NC1CCCCC1)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C38H42N4O2/c43-37(39-32-19-11-4-12-20-32)34-27-33(40-38(44)36(30-15-7-2-8-16-30)31-17-9-3-10-18-31)21-22-35(34)42-25-23-41(24-26-42)28-29-13-5-1-6-14-29/h1-3,5-10,13-18,21-22,27,32,36H,4,11-12,19-20,23-26,28H2,(H,39,43)(H,40,44)
InChIKeyDKKHCNMWJXLNJJ-UHFFFAOYSA-N
MW586.78 g/mol
LogP6.84
Rot. Bonds9

About 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide

2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide (PubChem CID 4239888) has the molecular formula C38H42N4O2 and a molecular weight of 586.78 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide
PubChem CID4239888
Molecular FormulaC38H42N4O2
Molecular Weight586.78 g/mol
Exact Mass586.33
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide
SMILESO=C(NC1CCCCC1)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C38H42N4O2/c43-37(39-32-19-11-4-12-20-32)34-27-33(40-38(44)36(30-15-7-2-8-16-30)31-17-9-3-10-18-31)21-22-35(34)42-25-23-41(24-26-42)28-29-13-5-1-6-14-29/h1-3,5-10,13-18,21-22,27,32,36H,4,11-12,19-20,23-26,28H2,(H,39,43)(H,40,44)
InChIKeyDKKHCNMWJXLNJJ-UHFFFAOYSA-N
XLogP6.84
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide
CID 3953572
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide
CID 1064521
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide
CID 42753016
5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752807
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide
CID 42659859
2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide
CID 4238779
5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide
CID 1066243
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
N-cyclopropyl-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1066233
5-[[(2S)-2-chloropropanoyl]amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064488
5-benzamido-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 3875300
5-[(2,2-diphenylacetyl)amino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3595369

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide (CID 4239888) is 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide is O=C(NC1CCCCC1)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide?
The InChIKey is DKKHCNMWJXLNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O2/c43-37(39-32-19-11-4-12-20-32)34-27-33(40-38(44)36(30-15-7-2-8-16-30)31-17-9-3-10-18-31)21-22-35(34)42-25-23-41(24-26-42)28-29-13-5-1-6-14-29/h1-3,5-10,13-18,21-22,27,32,36H,4,11-12,19-20,23-26,28H2,(H,39,43)(H,40,44).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide?
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide has a molecular weight of 586.78 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2,2-diphenylacetyl)amino]benzamide is sourced from PubChem (CID 4239888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).