1-benzhydryl-3-(4-decoxyphenyl)urea

C30H38N2O2 — CID 4304974

IUPAC1-benzhydryl-3-(4-decoxyphenyl)urea
SMILESCCCCCCCCCCOc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H38N2O2/c1-2-3-4-5-6-7-8-15-24-34-28-22-20-27(21-23-28)31-30(33)32-29(25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-23,29H,2-8,15,24H2,1H3,(H2,31,32,33)
InChIKeyUMAFKNCDGRFMPW-UHFFFAOYSA-N
MW458.65 g/mol
LogP8.12
Rot. Bonds14

About 1-benzhydryl-3-(4-decoxyphenyl)urea

1-benzhydryl-3-(4-decoxyphenyl)urea (PubChem CID 4304974) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-benzhydryl-3-(4-decoxyphenyl)urea.

Molecular Properties

Compound Name1-benzhydryl-3-(4-decoxyphenyl)urea
PubChem CID4304974
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name1-benzhydryl-3-(4-decoxyphenyl)urea
SMILESCCCCCCCCCCOc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H38N2O2/c1-2-3-4-5-6-7-8-15-24-34-28-22-20-27(21-23-28)31-30(33)32-29(25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-23,29H,2-8,15,24H2,1H3,(H2,31,32,33)
InChIKeyUMAFKNCDGRFMPW-UHFFFAOYSA-N
XLogP8.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-3-(4-methoxyphenyl)urea
CID 11602403
N-(4-heptoxyphenyl)-2-(1-phenylethylamino)acetamide
CID 54815004
1-(4-butoxyphenyl)-3-(3,3-dimethylbutan-2-yl)urea
CID 3856337
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
2-(4-dodecoxyanilino)-N-phenylprop-2-enamide;ethane
CID 91513037
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
1-(4-ethoxyphenyl)-3-[(1S)-1-phenylpropyl]urea
CID 40635808
N-(4-decoxyphenyl)butanamide
CID 143303175
4-heptoxy-N-(1-phenylpropyl)benzamide
CID 43911534
(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 55059835
N-(4-hexoxyphenyl)pyridine-2-carboxamide
CID 17353110
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(4-decoxyphenyl)urea?
The IUPAC name of 1-benzhydryl-3-(4-decoxyphenyl)urea (CID 4304974) is 1-benzhydryl-3-(4-decoxyphenyl)urea.
What is the SMILES notation for 1-benzhydryl-3-(4-decoxyphenyl)urea?
The canonical SMILES for 1-benzhydryl-3-(4-decoxyphenyl)urea is CCCCCCCCCCOc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzhydryl-3-(4-decoxyphenyl)urea?
The InChIKey is UMAFKNCDGRFMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-2-3-4-5-6-7-8-15-24-34-28-22-20-27(21-23-28)31-30(33)32-29(25-16-11-9-12-17-25)26-18-13-10-14-19-26/h9-14,16-23,29H,2-8,15,24H2,1H3,(H2,31,32,33).
What are the key properties of 1-benzhydryl-3-(4-decoxyphenyl)urea?
1-benzhydryl-3-(4-decoxyphenyl)urea has a molecular weight of 458.65 g/mol, XLogP of 8.12, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(4-decoxyphenyl)urea is sourced from PubChem (CID 4304974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).