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

C33H40N4O3 — CID 1064521

IUPAC2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide
SMILESO=C(COCc1ccccc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H40N4O3/c38-32(25-40-24-27-12-6-2-7-13-27)34-29-16-17-31(30(22-29)33(39)35-28-14-8-3-9-15-28)37-20-18-36(19-21-37)23-26-10-4-1-5-11-26/h1-2,4-7,10-13,16-17,22,28H,3,8-9,14-15,18-21,23-25H2,(H,34,38)(H,35,39)
InChIKeyMZUSGLGWWVDZSS-UHFFFAOYSA-N
MW540.71 g/mol
LogP5.23
Rot. Bonds10

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

2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide (PubChem CID 1064521) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide
PubChem CID1064521
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide
SMILESO=C(COCc1ccccc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C33H40N4O3/c38-32(25-40-24-27-12-6-2-7-13-27)34-29-16-17-31(30(22-29)33(39)35-28-14-8-3-9-15-28)37-20-18-36(19-21-37)23-26-10-4-1-5-11-26/h1-2,4-7,10-13,16-17,22,28H,3,8-9,14-15,18-21,23-25H2,(H,34,38)(H,35,39)
InChIKeyMZUSGLGWWVDZSS-UHFFFAOYSA-N
XLogP5.23
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2,2-diphenylacetyl)amino]benzamide
CID 4239888
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]benzamide
CID 42753016
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-(2-ethylhexanoylamino)benzamide
CID 3953572
2-(4-benzylpiperazin-1-yl)-5-[(2-chloro-4-nitrobenzoyl)amino]-N-cyclohexylbenzamide
CID 4238779
5-benzamido-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064478
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]-2-phenylmethoxyacetamide
CID 1066466
2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-[(2-phenylmethoxyacetyl)amino]benzamide
CID 42751459
5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752807
5-(cyclohexylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
CID 4588005
5-benzamido-N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 3875300
N-cyclohexyl-5-(hexanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 3302040
4-acetamido-N-(1-benzylpiperidin-4-yl)-2-phenylmethoxybenzamide
CID 154225250

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide (CID 1064521) is 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide is O=C(COCc1ccccc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide?
The InChIKey is MZUSGLGWWVDZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c38-32(25-40-24-27-12-6-2-7-13-27)34-29-16-17-31(30(22-29)33(39)35-28-14-8-3-9-15-28)37-20-18-36(19-21-37)23-26-10-4-1-5-11-26/h1-2,4-7,10-13,16-17,22,28H,3,8-9,14-15,18-21,23-25H2,(H,34,38)(H,35,39).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide?
2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide has a molecular weight of 540.71 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-cyclohexyl-5-[(2-phenylmethoxyacetyl)amino]benzamide is sourced from PubChem (CID 1064521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).