1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea

C12H24N2O2 — CID 96569161

IUPAC1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea
SMILESCCCCNC(=O)N[C@@H]1CCCC[C@@H]1CO
InChIInChI=1S/C12H24N2O2/c1-2-3-8-13-12(16)14-11-7-5-4-6-10(11)9-15/h10-11,15H,2-9H2,1H3,(H2,13,14,16)/t10-,11-/m1/s1
InChIKeyZXOVYDUWRZQURM-GHMZBOCLSA-N
MW228.34 g/mol
LogP1.64
Rot. Bonds5

About 1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea

1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea (PubChem CID 96569161) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea
PubChem CID96569161
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea
SMILESCCCCNC(=O)N[C@@H]1CCCC[C@@H]1CO
InChIInChI=1S/C12H24N2O2/c1-2-3-8-13-12(16)14-11-7-5-4-6-10(11)9-15/h10-11,15H,2-9H2,1H3,(H2,13,14,16)/t10-,11-/m1/s1
InChIKeyZXOVYDUWRZQURM-GHMZBOCLSA-N
XLogP1.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)cyclohexyl]-3-propylurea
CID 103722438
1-butyl-3-(2-ethylcyclohexyl)urea
CID 115582575
1-[3-(diethylamino)propyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630303
1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630411
1-butyl-3-(2-propan-2-ylcyclohexyl)urea
CID 115610978
1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea
CID 111630554
6-[(2-ethylcyclohexyl)carbamoylamino]hexanoic acid
CID 61468058
N-[2-(hydroxymethyl)cyclopentyl]nonanamide
CID 103774038
2-amino-N-[2-(hydroxymethyl)cyclohexyl]hexanamide
CID 114178728
1-[(2-ethylphenyl)methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111631134
1-(2-aminocycloheptyl)-3-propylurea
CID 63258563

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea?
The IUPAC name of 1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea (CID 96569161) is 1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea.
What is the SMILES notation for 1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea?
The canonical SMILES for 1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea is CCCCNC(=O)N[C@@H]1CCCC[C@@H]1CO.
What is the InChIKey of 1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea?
The InChIKey is ZXOVYDUWRZQURM-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-2-3-8-13-12(16)14-11-7-5-4-6-10(11)9-15/h10-11,15H,2-9H2,1H3,(H2,13,14,16)/t10-,11-/m1/s1.
What are the key properties of 1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea?
1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea has a molecular weight of 228.34 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea is sourced from PubChem (CID 96569161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).