(E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide

C38H40N6O3 — CID 11467776

IUPAC(E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C38H40N6O3/c45-35(19-16-29-10-4-1-5-11-29)41-38(47)40-33-28-32(37(46)44-22-20-39-21-23-44)17-18-34(33)42-24-26-43(27-25-42)36(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,28,36,39H,20-27H2,(H2,40,41,45,47)/b19-16+
InChIKeyPJIRPMKIXDHHNM-KNTRCKAVSA-N
MW628.78 g/mol
LogP5.01
Rot. Bonds8

About (E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide

(E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide (PubChem CID 11467776) has the molecular formula C38H40N6O3 and a molecular weight of 628.78 g/mol. Its IUPAC name is (E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide
PubChem CID11467776
Molecular FormulaC38H40N6O3
Molecular Weight628.78 g/mol
Exact Mass628.32
IUPAC Name(E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C38H40N6O3/c45-35(19-16-29-10-4-1-5-11-29)41-38(47)40-33-28-32(37(46)44-22-20-39-21-23-44)17-18-34(33)42-24-26-43(27-25-42)36(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,28,36,39H,20-27H2,(H2,40,41,45,47)/b19-16+
InChIKeyPJIRPMKIXDHHNM-KNTRCKAVSA-N
XLogP5.01
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea
CID 11376490
N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 11169744
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17116204
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23819086
4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide
CID 11249599
4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide
CID 142948719
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 17335675
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide (CID 11467776) is (E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide?
The InChIKey is PJIRPMKIXDHHNM-KNTRCKAVSA-N. The full InChI is InChI=1S/C38H40N6O3/c45-35(19-16-29-10-4-1-5-11-29)41-38(47)40-33-28-32(37(46)44-22-20-39-21-23-44)17-18-34(33)42-24-26-43(27-25-42)36(30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,28,36,39H,20-27H2,(H2,40,41,45,47)/b19-16+.
What are the key properties of (E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide?
(E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide has a molecular weight of 628.78 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 11467776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).