1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea

C34H42N6O2 — CID 11376490

IUPAC1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea
SMILESO=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1)NC1CCCC1
InChIInChI=1S/C34H42N6O2/c41-33(40-19-17-35-18-20-40)28-15-16-31(30(25-28)37-34(42)36-29-13-7-8-14-29)38-21-23-39(24-22-38)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-6,9-12,15-16,25,29,32,35H,7-8,13-14,17-24H2,(H2,36,37,42)
InChIKeyXTPYOHKTEIKPDC-UHFFFAOYSA-N
MW566.75 g/mol
LogP4.71
Rot. Bonds7

About 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea

1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea (PubChem CID 11376490) has the molecular formula C34H42N6O2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea
PubChem CID11376490
Molecular FormulaC34H42N6O2
Molecular Weight566.75 g/mol
Exact Mass566.34
IUPAC Name1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea
SMILESO=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1)NC1CCCC1
InChIInChI=1S/C34H42N6O2/c41-33(40-19-17-35-18-20-40)28-15-16-31(30(25-28)37-34(42)36-29-13-7-8-14-29)38-21-23-39(24-22-38)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-6,9-12,15-16,25,29,32,35H,7-8,13-14,17-24H2,(H2,36,37,42)
InChIKeyXTPYOHKTEIKPDC-UHFFFAOYSA-N
XLogP4.71
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea
CID 11342211
(E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide
CID 11467776
N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 11169744
1-cyclobutyl-3-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]urea
CID 66661134
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide
CID 23791843
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide
CID 11249599
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea?
The IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea (CID 11376490) is 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea?
The canonical SMILES for 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea is O=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1)NC1CCCC1.
What is the InChIKey of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea?
The InChIKey is XTPYOHKTEIKPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O2/c41-33(40-19-17-35-18-20-40)28-15-16-31(30(25-28)37-34(42)36-29-13-7-8-14-29)38-21-23-39(24-22-38)32(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-6,9-12,15-16,25,29,32,35H,7-8,13-14,17-24H2,(H2,36,37,42).
What are the key properties of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea?
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea has a molecular weight of 566.75 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea is sourced from PubChem (CID 11376490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).