1-butyl-3-(4-cyano-2-methoxyphenyl)urea

C13H17N3O2 — CID 104844634

IUPAC1-butyl-3-(4-cyano-2-methoxyphenyl)urea
SMILESCCCCNC(=O)Nc1ccc(C#N)cc1OC
InChIInChI=1S/C13H17N3O2/c1-3-4-7-15-13(17)16-11-6-5-10(9-14)8-12(11)18-2/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,17)
InChIKeyGNKICZQAEWYOOU-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.49
Rot. Bonds5

About 1-butyl-3-(4-cyano-2-methoxyphenyl)urea

1-butyl-3-(4-cyano-2-methoxyphenyl)urea (PubChem CID 104844634) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-butyl-3-(4-cyano-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(4-cyano-2-methoxyphenyl)urea
PubChem CID104844634
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-butyl-3-(4-cyano-2-methoxyphenyl)urea
SMILESCCCCNC(=O)Nc1ccc(C#N)cc1OC
InChIInChI=1S/C13H17N3O2/c1-3-4-7-15-13(17)16-11-6-5-10(9-14)8-12(11)18-2/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,17)
InChIKeyGNKICZQAEWYOOU-UHFFFAOYSA-N
XLogP2.49
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848711
4-(heptylamino)-3-methoxybenzonitrile
CID 104848308
N-(4-cyano-2-methoxyphenyl)-2-methylpentanamide
CID 104848955
3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
CID 104849703
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379
N-(4-cyano-2-methoxyphenyl)-3-propoxypropanamide
CID 104849122
2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
CID 107905736
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-cyano-2-methoxyphenyl)urea?
The IUPAC name of 1-butyl-3-(4-cyano-2-methoxyphenyl)urea (CID 104844634) is 1-butyl-3-(4-cyano-2-methoxyphenyl)urea.
What is the SMILES notation for 1-butyl-3-(4-cyano-2-methoxyphenyl)urea?
The canonical SMILES for 1-butyl-3-(4-cyano-2-methoxyphenyl)urea is CCCCNC(=O)Nc1ccc(C#N)cc1OC.
What is the InChIKey of 1-butyl-3-(4-cyano-2-methoxyphenyl)urea?
The InChIKey is GNKICZQAEWYOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-4-7-15-13(17)16-11-6-5-10(9-14)8-12(11)18-2/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-(4-cyano-2-methoxyphenyl)urea?
1-butyl-3-(4-cyano-2-methoxyphenyl)urea has a molecular weight of 247.30 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-cyano-2-methoxyphenyl)urea is sourced from PubChem (CID 104844634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).