3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea

C13H26N2O2 — CID 75362790

IUPAC3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
SMILESCCCCNC(=O)N(C)C1CCC(CO)CC1
InChIInChI=1S/C13H26N2O2/c1-3-4-9-14-13(17)15(2)12-7-5-11(10-16)6-8-12/h11-12,16H,3-10H2,1-2H3,(H,14,17)
InChIKeyRFRJPIWIDBBPLK-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.98
Rot. Bonds5

About 3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea

3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea (PubChem CID 75362790) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea.

Molecular Properties

Compound Name3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
PubChem CID75362790
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
SMILESCCCCNC(=O)N(C)C1CCC(CO)CC1
InChIInChI=1S/C13H26N2O2/c1-3-4-9-14-13(17)15(2)12-7-5-11(10-16)6-8-12/h11-12,16H,3-10H2,1-2H3,(H,14,17)
InChIKeyRFRJPIWIDBBPLK-UHFFFAOYSA-N
XLogP1.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoroethyl)-N'-[trans-4-(hydroxymethyl)cyclohexyl]-N-nitrosourea
CID 129699997
1-[4-(Hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea
CID 75362789
3-(5-Hydroxy-4,4-dimethylpentyl)-1-methyl-1-(3-methylcyclohexyl)urea
CID 75378360
1-[4-(Hydroxymethyl)cyclohexyl]-1-methyl-3-(4-propan-2-ylcyclohexyl)urea
CID 75469535
1-[(2-Hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea
CID 84597682
1-[4-(hydroxymethyl)cyclohexyl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
CID 98290085
1-[[(3R)-1-acetylpiperidin-3-yl]methyl]-3-[4-(hydroxymethyl)cyclohexyl]urea
CID 164639080
1-(2-Fluoroethyl)-3-[2-(3-hydroxypropyl)cyclohexyl]urea
CID 88976830
1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea
CID 129016806
1-[(1S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea
CID 144497601
methyl N-[4-(hydroxymethyl)cyclohexyl]carbamate
CID 84039354
1-[4-(Hydroxymethyl)cyclohexyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
CID 75522553

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
The IUPAC name of 3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea (CID 75362790) is 3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea.
What is the SMILES notation for 3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
The canonical SMILES for 3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea is CCCCNC(=O)N(C)C1CCC(CO)CC1.
What is the InChIKey of 3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
The InChIKey is RFRJPIWIDBBPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-3-4-9-14-13(17)15(2)12-7-5-11(10-16)6-8-12/h11-12,16H,3-10H2,1-2H3,(H,14,17).
What are the key properties of 3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea?
3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea has a molecular weight of 242.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea is sourced from PubChem (CID 75362790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).