4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide

C33H35N5O2 — CID 11249599

IUPAC4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide
SMILESCc1cc(C)cc(NC(=O)Nc2cc(C(N)=O)ccc2N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C33H35N5O2/c1-23-19-24(2)21-28(20-23)35-33(40)36-29-22-27(32(34)39)13-14-30(29)37-15-17-38(18-16-37)31(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-14,19-22,31H,15-18H2,1-2H3,(H2,34,39)(H2,35,36,40)
InChIKeyNHKNTLIZGAFKTL-UHFFFAOYSA-N
MW533.68 g/mol
LogP5.96
Rot. Bonds7

About 4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide

4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide (PubChem CID 11249599) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide
PubChem CID11249599
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide
SMILESCc1cc(C)cc(NC(=O)Nc2cc(C(N)=O)ccc2N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C33H35N5O2/c1-23-19-24(2)21-28(20-23)35-33(40)36-29-22-27(32(34)39)13-14-30(29)37-15-17-38(18-16-37)31(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-14,19-22,31H,15-18H2,1-2H3,(H2,34,39)(H2,35,36,40)
InChIKeyNHKNTLIZGAFKTL-UHFFFAOYSA-N
XLogP5.96
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea
CID 11157724
4-(4-benzhydrylpiperidin-1-yl)-3-(phenylcarbamoylamino)benzamide
CID 11420741
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea
CID 11364931
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea
CID 11204200
4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide
CID 142948719
4-amino-3-(4-benzhydrylpiperazin-1-yl)-N-methylbenzamide;3-(4-benzhydrylpiperazin-1-yl)-N-methyl-4-(phenylcarbamoylamino)benzamide;N-phenylmethanimine
CID 91267522
ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
CID 15992751
4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea
CID 11376490
N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326500

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide (CID 11249599) is 4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide is Cc1cc(C)cc(NC(=O)Nc2cc(C(N)=O)ccc2N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide?
The InChIKey is NHKNTLIZGAFKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-23-19-24(2)21-28(20-23)35-33(40)36-29-22-27(32(34)39)13-14-30(29)37-15-17-38(18-16-37)31(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-14,19-22,31H,15-18H2,1-2H3,(H2,34,39)(H2,35,36,40).
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide?
4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide has a molecular weight of 533.68 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide is sourced from PubChem (CID 11249599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).