1-cyclopropyl-3-(4,4-dimethylpentyl)urea

C11H22N2O — CID 110617831

IUPAC1-cyclopropyl-3-(4,4-dimethylpentyl)urea
SMILESCC(C)(C)CCCNC(=O)NC1CC1
InChIInChI=1S/C11H22N2O/c1-11(2,3)7-4-8-12-10(14)13-9-5-6-9/h9H,4-8H2,1-3H3,(H2,12,13,14)
InChIKeyJHVXYZCIZKKMSY-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.27
Rot. Bonds4

About 1-cyclopropyl-3-(4,4-dimethylpentyl)urea

1-cyclopropyl-3-(4,4-dimethylpentyl)urea (PubChem CID 110617831) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-(4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(4,4-dimethylpentyl)urea
PubChem CID110617831
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name1-cyclopropyl-3-(4,4-dimethylpentyl)urea
SMILESCC(C)(C)CCCNC(=O)NC1CC1
InChIInChI=1S/C11H22N2O/c1-11(2,3)7-4-8-12-10(14)13-9-5-6-9/h9H,4-8H2,1-3H3,(H2,12,13,14)
InChIKeyJHVXYZCIZKKMSY-UHFFFAOYSA-N
XLogP2.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-(3,3-dimethylbutyl)urea
CID 115580158
4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000907
1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111505061
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
N-(4,4-dimethylpentyl)cyclopropanecarboxamide
CID 110421021
1-butyl-3-(4-ethylcyclohexyl)urea
CID 78894754
N-tert-butyl-N-[2-(cyclopropylcarbamoylamino)ethyl]acetamide
CID 113056622
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913
1-cyclobutyl-3-(3-hydroxypropyl)urea
CID 115642270
1-cyclobutyl-3-(2,2-dimethylpropyl)urea
CID 115617999
cis-(1R,3S)-3-(4,4,4-trifluorobutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114173658
1-cyclopropyl-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103708347

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(4,4-dimethylpentyl)urea?
The IUPAC name of 1-cyclopropyl-3-(4,4-dimethylpentyl)urea (CID 110617831) is 1-cyclopropyl-3-(4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-(4,4-dimethylpentyl)urea?
The canonical SMILES for 1-cyclopropyl-3-(4,4-dimethylpentyl)urea is CC(C)(C)CCCNC(=O)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-(4,4-dimethylpentyl)urea?
The InChIKey is JHVXYZCIZKKMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-11(2,3)7-4-8-12-10(14)13-9-5-6-9/h9H,4-8H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-cyclopropyl-3-(4,4-dimethylpentyl)urea?
1-cyclopropyl-3-(4,4-dimethylpentyl)urea has a molecular weight of 198.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(4,4-dimethylpentyl)urea is sourced from PubChem (CID 110617831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).