4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide

C30H38N6O2 — CID 142948719

IUPAC4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide
SMILESCNC(=O)Nc1cc(C(=O)NCCN(C)C)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H38N6O2/c1-31-30(38)33-26-22-25(29(37)32-16-17-34(2)3)14-15-27(26)35-18-20-36(21-19-35)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,22,28H,16-21H2,1-3H3,(H,32,37)(H2,31,33,38)
InChIKeyGWTQIGKMVQUNFA-UHFFFAOYSA-N
MW514.67 g/mol
LogP3.64
Rot. Bonds9

About 4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide

4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide (PubChem CID 142948719) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide
PubChem CID142948719
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide
SMILESCNC(=O)Nc1cc(C(=O)NCCN(C)C)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H38N6O2/c1-31-30(38)33-26-22-25(29(37)32-16-17-34(2)3)14-15-27(26)35-18-20-36(21-19-35)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,22,28H,16-21H2,1-3H3,(H,32,37)(H2,31,33,38)
InChIKeyGWTQIGKMVQUNFA-UHFFFAOYSA-N
XLogP3.64
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide
CID 11249599
3-[(3-chlorobenzoyl)amino]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-(2-phenylpropyl)benzamide
CID 59603733
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea
CID 11204200
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-(3,5-dimethylphenyl)urea
CID 11157724
4-amino-3-(4-benzhydrylpiperazin-1-yl)-N-methylbenzamide;3-(4-benzhydrylpiperazin-1-yl)-N-methyl-4-(phenylcarbamoylamino)benzamide;N-phenylmethanimine
CID 91267522
(E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide
CID 11467776
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea
CID 11376490
3-[(3-chlorobenzoyl)amino]-N-[2-(2-chlorophenyl)ethyl]-4-[4-[2-(dimethylamino)ethyl]piperazin-4-ium-1-yl]benzamide
CID 163421344
3-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 68631283
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide
CID 2977263
3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide
CID 142948725

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide (CID 142948719) is 4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide is CNC(=O)Nc1cc(C(=O)NCCN(C)C)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide?
The InChIKey is GWTQIGKMVQUNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-31-30(38)33-26-22-25(29(37)32-16-17-34(2)3)14-15-27(26)35-18-20-36(21-19-35)28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,22,28H,16-21H2,1-3H3,(H,32,37)(H2,31,33,38).
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide?
4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide has a molecular weight of 514.67 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide is sourced from PubChem (CID 142948719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).