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

C21H28N2O2 — CID 111503860

IUPAC1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28N2O2/c1-16(24)14-21(2,3)15-22-20(25)23-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H2,22,23,25)
InChIKeyHCHCSGWOAJMUCJ-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.87
Rot. Bonds7

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

1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111503860) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111503860
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28N2O2/c1-16(24)14-21(2,3)15-22-20(25)23-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H2,22,23,25)
InChIKeyHCHCSGWOAJMUCJ-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(4-hydroxy-2,2-dimethylpentyl)-2-phenylacetamide;hydrochloride
CID 119334689
3-amino-N-(4-hydroxy-2,2-dimethylpentyl)-3-phenylpropanamide;hydrochloride
CID 119952032
1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-(4-methylphenyl)propyl]urea
CID 111504028
3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea
CID 111507458
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-propan-2-ylphenyl)urea
CID 111473397
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473126
N-(4-hydroxy-2,2-dimethylpentyl)-4-phenylbenzamide
CID 111480227
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111751108
N-[4-[(4-hydroxy-2,2-dimethylpentyl)amino]-4-oxobutan-2-yl]benzamide
CID 111480028
2-(benzhydrylcarbamoylamino)acetic acid
CID 43445708
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(2-methoxyphenyl)propyl]urea
CID 111505764

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111503860) is 1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is HCHCSGWOAJMUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16(24)14-21(2,3)15-22-20(25)23-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 340.47 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111503860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).