3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea

C18H28N2O — CID 86029500

IUPAC3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cccc(CCCCC2CCCC2)c1
InChIInChI=1S/C18H28N2O/c1-20(2)18(21)19-17-13-7-12-16(14-17)11-6-5-10-15-8-3-4-9-15/h7,12-15H,3-6,8-11H2,1-2H3,(H,19,21)
InChIKeyNKENSNLQNDNZHA-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.68
Rot. Bonds6

About 3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea

3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea (PubChem CID 86029500) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea
PubChem CID86029500
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cccc(CCCCC2CCCC2)c1
InChIInChI=1S/C18H28N2O/c1-20(2)18(21)19-17-13-7-12-16(14-17)11-6-5-10-15-8-3-4-9-15/h7,12-15H,3-6,8-11H2,1-2H3,(H,19,21)
InChIKeyNKENSNLQNDNZHA-UHFFFAOYSA-N
XLogP4.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-cyclohexylpropyl)phenyl]-1-methoxy-1-methylurea
CID 86029483
1-methoxy-1-methyl-3-[3-[3-(2-methylcyclohexyl)propyl]phenyl]urea
CID 86029488
N-(cyclopropylmethyl)-2-[3-(dimethylcarbamoylamino)phenyl]acetamide
CID 54323644
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
2-[3-(dimethylcarbamoylamino)phenyl]-N-methylacetamide
CID 54207621
1-(5-cyclohexylpentyl)-3-ethylbenzene
CID 91406519
1-[3-(aminomethyl)phenyl]-3-(3-cyclopentylpropyl)urea
CID 106016510
N-[4-(4-cyclobutylbutyl)phenyl]acetamide
CID 130280678
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
CID 120538120
3-[3-[[benzyl(cyclobutylmethyl)carbamoyl]amino]phenyl]-N-methylpropanamide
CID 74250955
3-(3-cyclopentylpropyl)-1-methyl-1-(2-phenylethyl)urea
CID 87007292
3-[3-[3-methoxy-3-(4-methylphenyl)propyl]phenyl]-1,1-dimethylurea
CID 86097680

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea (CID 86029500) is 3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1cccc(CCCCC2CCCC2)c1.
What is the InChIKey of 3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea?
The InChIKey is NKENSNLQNDNZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-20(2)18(21)19-17-13-7-12-16(14-17)11-6-5-10-15-8-3-4-9-15/h7,12-15H,3-6,8-11H2,1-2H3,(H,19,21).
What are the key properties of 3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea?
3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea has a molecular weight of 288.44 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyclopentylbutyl)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 86029500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).