1-butyl-3-(3-ethylpentan-3-yl)urea

C12H26N2O — CID 115660913

IUPAC1-butyl-3-(3-ethylpentan-3-yl)urea
SMILESCCCCNC(=O)NC(CC)(CC)CC
InChIInChI=1S/C12H26N2O/c1-5-9-10-13-11(15)14-12(6-2,7-3)8-4/h5-10H2,1-4H3,(H2,13,14,15)
InChIKeyGUFBKYFFMRDVNS-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.05
Rot. Bonds7

About 1-butyl-3-(3-ethylpentan-3-yl)urea

1-butyl-3-(3-ethylpentan-3-yl)urea (PubChem CID 115660913) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-butyl-3-(3-ethylpentan-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(3-ethylpentan-3-yl)urea
PubChem CID115660913
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name1-butyl-3-(3-ethylpentan-3-yl)urea
SMILESCCCCNC(=O)NC(CC)(CC)CC
InChIInChI=1S/C12H26N2O/c1-5-9-10-13-11(15)14-12(6-2,7-3)8-4/h5-10H2,1-4H3,(H2,13,14,15)
InChIKeyGUFBKYFFMRDVNS-UHFFFAOYSA-N
XLogP3.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
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-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
CID 71398266
[2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate
CID 22082421
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-tert-butyl-3-hexylurea
CID 115571487
1-butyl-3-octylurea
CID 17269600
2-methyl-2-(pentylcarbamoylamino)propanoic acid
CID 18070358
1-butyl-3-(2-ethyl-2-hydroxybutyl)urea
CID 62068260
3-(butylcarbamoylamino)-3-methylbutanamide
CID 106096139
2-(butylcarbamoylamino)-2-methylpentanoic acid
CID 43619164
1-butyl-3-methylurea;hydrochloride
CID 20501295
1-butyl-3-cyanourea
CID 115571493
2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793296

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-ethylpentan-3-yl)urea?
The IUPAC name of 1-butyl-3-(3-ethylpentan-3-yl)urea (CID 115660913) is 1-butyl-3-(3-ethylpentan-3-yl)urea.
What is the SMILES notation for 1-butyl-3-(3-ethylpentan-3-yl)urea?
The canonical SMILES for 1-butyl-3-(3-ethylpentan-3-yl)urea is CCCCNC(=O)NC(CC)(CC)CC.
What is the InChIKey of 1-butyl-3-(3-ethylpentan-3-yl)urea?
The InChIKey is GUFBKYFFMRDVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O/c1-5-9-10-13-11(15)14-12(6-2,7-3)8-4/h5-10H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-(3-ethylpentan-3-yl)urea?
1-butyl-3-(3-ethylpentan-3-yl)urea has a molecular weight of 214.35 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-ethylpentan-3-yl)urea is sourced from PubChem (CID 115660913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).