1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea

C14H28N2O2 — CID 75362789

IUPAC1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea
SMILESCCCCCNC(=O)N(C)C1CCC(CO)CC1
InChIInChI=1S/C14H28N2O2/c1-3-4-5-10-15-14(18)16(2)13-8-6-12(11-17)7-9-13/h12-13,17H,3-11H2,1-2H3,(H,15,18)
InChIKeyYURVPKNWXCIZLX-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.37
Rot. Bonds6

About 1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea

1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea (PubChem CID 75362789) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea
PubChem CID75362789
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea
SMILESCCCCCNC(=O)N(C)C1CCC(CO)CC1
InChIInChI=1S/C14H28N2O2/c1-3-4-5-10-15-14(18)16(2)13-8-6-12(11-17)7-9-13/h12-13,17H,3-11H2,1-2H3,(H,15,18)
InChIKeyYURVPKNWXCIZLX-UHFFFAOYSA-N
XLogP2.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.37
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
3-Butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
CID 75362790
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 1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea?
The IUPAC name of 1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea (CID 75362789) is 1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea.
What is the SMILES notation for 1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea?
The canonical SMILES for 1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea is CCCCCNC(=O)N(C)C1CCC(CO)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea?
The InChIKey is YURVPKNWXCIZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-3-4-5-10-15-14(18)16(2)13-8-6-12(11-17)7-9-13/h12-13,17H,3-11H2,1-2H3,(H,15,18).
What are the key properties of 1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea?
1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea has a molecular weight of 256.39 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea is sourced from PubChem (CID 75362789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).