1-butyl-3-(2-ethylcyclohexyl)urea

C13H26N2O — CID 115582575

IUPAC1-butyl-3-(2-ethylcyclohexyl)urea
SMILESCCCCNC(=O)NC1CCCCC1CC
InChIInChI=1S/C13H26N2O/c1-3-5-10-14-13(16)15-12-9-7-6-8-11(12)4-2/h11-12H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyPTHVNYKNKKEJIK-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.05
Rot. Bonds5

About 1-butyl-3-(2-ethylcyclohexyl)urea

1-butyl-3-(2-ethylcyclohexyl)urea (PubChem CID 115582575) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-butyl-3-(2-ethylcyclohexyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-ethylcyclohexyl)urea
PubChem CID115582575
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-butyl-3-(2-ethylcyclohexyl)urea
SMILESCCCCNC(=O)NC1CCCCC1CC
InChIInChI=1S/C13H26N2O/c1-3-5-10-14-13(16)15-12-9-7-6-8-11(12)4-2/h11-12H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyPTHVNYKNKKEJIK-UHFFFAOYSA-N
XLogP3.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 96569161
6-[(2-ethylcyclohexyl)carbamoylamino]hexanoic acid
CID 61468058
1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
1-[2-(hydroxymethyl)cyclohexyl]-3-propylurea
CID 103722438
1-butyl-3-(2-propan-2-ylcyclohexyl)urea
CID 115610978
1-[3-(diethylamino)propyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630303
N-[(1S,2R)-2-ethylcyclohexyl]acetamide
CID 162400753
1-(2-aminocycloheptyl)-3-propylurea
CID 63258563
N-[(1S,2S)-2-ethylcycloheptyl]acetamide
CID 668218
1-butyl-3-(4-ethylcyclohexyl)urea
CID 78894754
1-(2-methylcycloheptyl)-3-propylurea
CID 115660989
2-[(2-ethylcyclohexyl)carbamoylamino]propanoic acid
CID 54955651

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-ethylcyclohexyl)urea?
The IUPAC name of 1-butyl-3-(2-ethylcyclohexyl)urea (CID 115582575) is 1-butyl-3-(2-ethylcyclohexyl)urea.
What is the SMILES notation for 1-butyl-3-(2-ethylcyclohexyl)urea?
The canonical SMILES for 1-butyl-3-(2-ethylcyclohexyl)urea is CCCCNC(=O)NC1CCCCC1CC.
What is the InChIKey of 1-butyl-3-(2-ethylcyclohexyl)urea?
The InChIKey is PTHVNYKNKKEJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-3-5-10-14-13(16)15-12-9-7-6-8-11(12)4-2/h11-12H,3-10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(2-ethylcyclohexyl)urea?
1-butyl-3-(2-ethylcyclohexyl)urea has a molecular weight of 226.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-ethylcyclohexyl)urea is sourced from PubChem (CID 115582575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).