1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

C21H28N2O2 — CID 111473126

IUPAC1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H28N2O2/c1-16(24)14-21(2,3)15-22-20(25)23-19-12-8-7-11-18(19)13-17-9-5-4-6-10-17/h4-12,16,24H,13-15H2,1-3H3,(H2,22,23,25)
InChIKeySRJPCGKRYQJTIT-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.20
Rot. Bonds7

About 1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111473126) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111473126
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H28N2O2/c1-16(24)14-21(2,3)15-22-20(25)23-19-12-8-7-11-18(19)13-17-9-5-4-6-10-17/h4-12,16,24H,13-15H2,1-3H3,(H2,22,23,25)
InChIKeySRJPCGKRYQJTIT-UHFFFAOYSA-N
XLogP4.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
1-[2-(difluoromethoxy)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473215
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methylpropoxy)phenyl]urea
CID 111473925
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473330
1-(3-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474479
1-(3-chloro-2-propan-2-yloxyphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474895
1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea
CID 111473382
1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473587
1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111503860
1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474307
2-phenyl-N-(2,2,4-trimethylpentyl)acetamide
CID 165399012
(2S)-2-amino-N-(2-benzylphenyl)propanamide
CID 770490

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111473126) is 1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of 1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is SRJPCGKRYQJTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16(24)14-21(2,3)15-22-20(25)23-19-12-8-7-11-18(19)13-17-9-5-4-6-10-17/h4-12,16,24H,13-15H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 340.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111473126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).