1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea

C30H36N4O3 — CID 42698495

IUPAC1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCCCC(NC(=O)Nc1ccc(OC)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H36N4O3/c1-3-10-27(32-30(36)31-25-15-17-26(37-2)18-16-25)29(35)34-21-19-33(20-22-34)28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-18,27-28H,3,10,19-22H2,1-2H3,(H2,31,32,36)
InChIKeyZUCJCUFXKCSMTK-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.92
Rot. Bonds9

About 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea

1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 42698495) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID42698495
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Name1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCCCC(NC(=O)Nc1ccc(OC)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H36N4O3/c1-3-10-27(32-30(36)31-25-15-17-26(37-2)18-16-25)29(35)34-21-19-33(20-22-34)28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-18,27-28H,3,10,19-22H2,1-2H3,(H2,31,32,36)
InChIKeyZUCJCUFXKCSMTK-UHFFFAOYSA-N
XLogP4.92
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide
CID 42698664
1-(4-methoxyphenyl)-3-(1-phenylpropyl)urea
CID 6469359
1-benzhydryl-3-(4-methoxyphenyl)urea
CID 11602403
2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylpentan-1-one
CID 55334269
3-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 16772233
(2R)-2-(phenylcarbamoylamino)-N-[(1S)-1-phenylethyl]pentanamide
CID 7218963
2-imidazol-1-yl-1-[4-[(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46957975
(2R)-4-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 107823889
(4-benzhydrylpiperazin-1-yl)-[3-(4-methoxyphenyl)phenyl]methanone
CID 19430232
1-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 28958845

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea (CID 42698495) is 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea is CCCC(NC(=O)Nc1ccc(OC)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is ZUCJCUFXKCSMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-3-10-27(32-30(36)31-25-15-17-26(37-2)18-16-25)29(35)34-21-19-33(20-22-34)28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-18,27-28H,3,10,19-22H2,1-2H3,(H2,31,32,36).
What are the key properties of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea?
1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 500.64 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 42698495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).