1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea

C21H26N2O — CID 113214970

IUPAC1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C21H26N2O/c1-16(2)18-11-6-7-12-19(18)23-20(24)22-15-21(13-8-14-21)17-9-4-3-5-10-17/h3-7,9-12,16H,8,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyVDHPZZPTEQFAQF-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.05
Rot. Bonds5

About 1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea

1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea (PubChem CID 113214970) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea
PubChem CID113214970
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C21H26N2O/c1-16(2)18-11-6-7-12-19(18)23-20(24)22-15-21(13-8-14-21)17-9-4-3-5-10-17/h3-7,9-12,16H,8,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyVDHPZZPTEQFAQF-UHFFFAOYSA-N
XLogP5.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1-phenylcyclohexyl)methyl]-3-(2-propan-2-ylphenyl)urea
CID 14977491
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-phenylcyclobutyl)methyl]urea
CID 14977526
1-(2-methyl-6-propan-2-ylphenyl)-3-[(1-phenylcyclopentyl)methyl]urea
CID 14977537
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea
CID 10476581
1-(2,4-dimethoxyphenyl)-3-[(1-phenylcyclobutyl)methyl]urea
CID 113214996
(2R)-2-amino-N-[(1-phenylcycloheptyl)methyl]propanamide;hydrochloride
CID 119316389
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-pyridin-3-ylcyclopentyl)methyl]urea
CID 14977528
N-(2-methylpropyl)-N'-[(1-phenylcyclopentyl)methyl]oxamide
CID 40566076
(2S)-N-[(1-phenylcyclopentyl)methyl]-2-pyrrolidin-1-ium-1-ylpropanamide
CID 6935034
N'-[(2S)-4-phenylbutan-2-yl]-N-[(1-phenylcyclopentyl)methyl]oxamide
CID 7270600
1-[(1-phenylcyclobutyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 86925087
1-(3-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea
CID 14977495

Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea (CID 113214970) is 1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea is CC(C)c1ccccc1NC(=O)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea?
The InChIKey is VDHPZZPTEQFAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-16(2)18-11-6-7-12-19(18)23-20(24)22-15-21(13-8-14-21)17-9-4-3-5-10-17/h3-7,9-12,16H,8,13-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea?
1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea has a molecular weight of 322.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenylcyclobutyl)methyl]-3-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 113214970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).