1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea

C13H26N2O2 — CID 111123431

IUPAC1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NC1CCC(C)CC1C
InChIInChI=1S/C13H26N2O2/c1-4-11(8-16)14-13(17)15-12-6-5-9(2)7-10(12)3/h9-12,16H,4-8H2,1-3H3,(H2,14,15,17)
InChIKeyNAYRRVODKYQXCI-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.88
Rot. Bonds4

About 1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea

1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea (PubChem CID 111123431) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea
PubChem CID111123431
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NC1CCC(C)CC1C
InChIInChI=1S/C13H26N2O2/c1-4-11(8-16)14-13(17)15-12-6-5-9(2)7-10(12)3/h9-12,16H,4-8H2,1-3H3,(H2,14,15,17)
InChIKeyNAYRRVODKYQXCI-UHFFFAOYSA-N
XLogP1.88
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea (CID 111123431) is 1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)NC1CCC(C)CC1C.
What is the InChIKey of 1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is NAYRRVODKYQXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-11(8-16)14-13(17)15-12-6-5-9(2)7-10(12)3/h9-12,16H,4-8H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea?
1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 242.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylcyclohexyl)-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 111123431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).