1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea

C13H26N2O — CID 115686583

IUPAC1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C1CCC(C)(C)CC1
InChIInChI=1S/C13H26N2O/c1-10(2)14-12(16)15(5)11-6-8-13(3,4)9-7-11/h10-11H,6-9H2,1-5H3,(H,14,16)
InChIKeyIMKJJGIUZVTFNA-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.01
Rot. Bonds2

About 1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea

1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea (PubChem CID 115686583) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea
PubChem CID115686583
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)C1CCC(C)(C)CC1
InChIInChI=1S/C13H26N2O/c1-10(2)14-12(16)15(5)11-6-8-13(3,4)9-7-11/h10-11H,6-9H2,1-5H3,(H,14,16)
InChIKeyIMKJJGIUZVTFNA-UHFFFAOYSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-propan-2-ylurea
CID 97018628
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]propanoic acid
CID 78972171
1-methyl-3-propan-2-yl-1-[4-(propylamino)cyclohexyl]urea
CID 79122790
(2S)-2-amino-N-(4,4-dimethylcyclohexyl)-N-methylpropanamide;hydrochloride
CID 119328237
1-(1-imino-1-oxothiolan-3-yl)-1-methyl-3-propan-2-ylurea
CID 165498116
N-(4,4-dimethylcyclohexyl)-N,3-dimethylpiperidine-1-carboxamide
CID 116656770
methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate
CID 112617451
1-cyclobutyl-1,3-dimethylurea
CID 66861755
(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61195446
1-cyclohexyl-3-[1-(4-hydroxyphenoxy)ethyl]-1-methylurea
CID 108870951
5-[[cyclopropyl(methyl)carbamoyl]amino]hexanoic acid
CID 82844825
2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid
CID 61201094

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea (CID 115686583) is 1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)C1CCC(C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea?
The InChIKey is IMKJJGIUZVTFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-10(2)14-12(16)15(5)11-6-8-13(3,4)9-7-11/h10-11H,6-9H2,1-5H3,(H,14,16).
What are the key properties of 1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea?
1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea has a molecular weight of 226.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 115686583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).