1-butyl-3-(2-cyano-6-methoxyphenyl)urea

C13H17N3O2 — CID 107467258

IUPAC1-butyl-3-(2-cyano-6-methoxyphenyl)urea
SMILESCCCCNC(=O)Nc1c(C#N)cccc1OC
InChIInChI=1S/C13H17N3O2/c1-3-4-8-15-13(17)16-12-10(9-14)6-5-7-11(12)18-2/h5-7H,3-4,8H2,1-2H3,(H2,15,16,17)
InChIKeyLGTZBGNOKPROAS-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.49
Rot. Bonds5

About 1-butyl-3-(2-cyano-6-methoxyphenyl)urea

1-butyl-3-(2-cyano-6-methoxyphenyl)urea (PubChem CID 107467258) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-butyl-3-(2-cyano-6-methoxyphenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(2-cyano-6-methoxyphenyl)urea
PubChem CID107467258
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-butyl-3-(2-cyano-6-methoxyphenyl)urea
SMILESCCCCNC(=O)Nc1c(C#N)cccc1OC
InChIInChI=1S/C13H17N3O2/c1-3-4-8-15-13(17)16-12-10(9-14)6-5-7-11(12)18-2/h5-7H,3-4,8H2,1-2H3,(H2,15,16,17)
InChIKeyLGTZBGNOKPROAS-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

1-(2-cyano-6-methoxyphenyl)-3-pentylurea
CID 10377977
4-(chloromethyl)-N-(2-cyano-6-methoxyphenyl)benzamide
CID 107467181
1-butyl-3-(4-cyano-2-methoxyphenyl)urea
CID 104844634
1-[(2-cyano-6-methoxyphenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107468863
1-(2-chlorophenyl)-3-(2-cyano-6-methoxyphenyl)urea
CID 107468189
N-(2-cyano-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 107468131
(2S)-2-amino-N-(2-cyano-6-methoxyphenyl)-3-methylpentanamide
CID 107467870
N-(2-cyano-6-methoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 107467761
N-(2-cyano-6-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107467908
1-(2,6-dimethoxyphenyl)-3-(2-methoxyethyl)urea
CID 108867809
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-cyano-6-methoxyphenyl)urea?
The IUPAC name of 1-butyl-3-(2-cyano-6-methoxyphenyl)urea (CID 107467258) is 1-butyl-3-(2-cyano-6-methoxyphenyl)urea.
What is the SMILES notation for 1-butyl-3-(2-cyano-6-methoxyphenyl)urea?
The canonical SMILES for 1-butyl-3-(2-cyano-6-methoxyphenyl)urea is CCCCNC(=O)Nc1c(C#N)cccc1OC.
What is the InChIKey of 1-butyl-3-(2-cyano-6-methoxyphenyl)urea?
The InChIKey is LGTZBGNOKPROAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-4-8-15-13(17)16-12-10(9-14)6-5-7-11(12)18-2/h5-7H,3-4,8H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-(2-cyano-6-methoxyphenyl)urea?
1-butyl-3-(2-cyano-6-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-(2-cyano-6-methoxyphenyl)urea is sourced from PubChem (CID 107467258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).