1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea

C36H43N5O2 — CID 11342211

IUPAC1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea
SMILESO=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCC(=C(c2ccccc2)c2ccccc2)CC1)NC1CCCCC1
InChIInChI=1S/C36H43N5O2/c42-35(41-24-20-37-21-25-41)30-16-17-33(32(26-30)39-36(43)38-31-14-8-3-9-15-31)40-22-18-29(19-23-40)34(27-10-4-1-5-11-27)28-12-6-2-7-13-28/h1-2,4-7,10-13,16-17,26,31,37H,3,8-9,14-15,18-25H2,(H2,38,39,43)
InChIKeyCKOWBQIYSHEULL-UHFFFAOYSA-N
MW577.77 g/mol
LogP6.29
Rot. Bonds6

About 1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea

1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea (PubChem CID 11342211) has the molecular formula C36H43N5O2 and a molecular weight of 577.77 g/mol. Its IUPAC name is 1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea
PubChem CID11342211
Molecular FormulaC36H43N5O2
Molecular Weight577.77 g/mol
Exact Mass577.34
IUPAC Name1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea
SMILESO=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCC(=C(c2ccccc2)c2ccccc2)CC1)NC1CCCCC1
InChIInChI=1S/C36H43N5O2/c42-35(41-24-20-37-21-25-41)30-16-17-33(32(26-30)39-36(43)38-31-14-8-3-9-15-31)40-22-18-29(19-23-40)34(27-10-4-1-5-11-27)28-12-6-2-7-13-28/h1-2,4-7,10-13,16-17,26,31,37H,3,8-9,14-15,18-25H2,(H2,38,39,43)
InChIKeyCKOWBQIYSHEULL-UHFFFAOYSA-N
XLogP6.29
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 56.29
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-cyclopentylurea
CID 11376490
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
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
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446
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
1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea
CID 119418250
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea
CID 11157724
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23990851
N-[2-methyl-5-(piperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119402734

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea?
The IUPAC name of 1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea (CID 11342211) is 1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea is O=C(Nc1cc(C(=O)N2CCNCC2)ccc1N1CCC(=C(c2ccccc2)c2ccccc2)CC1)NC1CCCCC1.
What is the InChIKey of 1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea?
The InChIKey is CKOWBQIYSHEULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O2/c42-35(41-24-20-37-21-25-41)30-16-17-33(32(26-30)39-36(43)38-31-14-8-3-9-15-31)40-22-18-29(19-23-40)34(27-10-4-1-5-11-27)28-12-6-2-7-13-28/h1-2,4-7,10-13,16-17,26,31,37H,3,8-9,14-15,18-25H2,(H2,38,39,43).
What are the key properties of 1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea?
1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea has a molecular weight of 577.77 g/mol, XLogP of 6.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzhydrylidenepiperidin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclohexylurea is sourced from PubChem (CID 11342211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).