1-butyl-3-(3,4,5-trimethoxyphenyl)urea

C14H22N2O4 — CID 47103391

IUPAC1-butyl-3-(3,4,5-trimethoxyphenyl)urea
SMILESCCCCNC(=O)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H22N2O4/c1-5-6-7-15-14(17)16-10-8-11(18-2)13(20-4)12(9-10)19-3/h8-9H,5-7H2,1-4H3,(H2,15,16,17)
InChIKeyMRTBINBVQUUORZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.63
Rot. Bonds7

About 1-butyl-3-(3,4,5-trimethoxyphenyl)urea

1-butyl-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 47103391) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-butyl-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID47103391
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-butyl-3-(3,4,5-trimethoxyphenyl)urea
SMILESCCCCNC(=O)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C14H22N2O4/c1-5-6-7-15-14(17)16-10-8-11(18-2)13(20-4)12(9-10)19-3/h8-9H,5-7H2,1-4H3,(H2,15,16,17)
InChIKeyMRTBINBVQUUORZ-UHFFFAOYSA-N
XLogP2.63
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(3,4,5-trimethoxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pentyl-3-(3,4,5-trimethoxyphenyl)urea
CID 51290149
1-butyl-3-(3,5-dimethoxyphenyl)urea
CID 47103671
3-(butylamino)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 109012524
N-butyl-3-(3,4,5-trimethoxyanilino)propanamide
CID 109012336
1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 51712129
1-(4-amino-3-methoxyphenyl)-3-butylurea
CID 61241787
1-[2-(4-methoxyphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866734
N-propyl-N'-(3,4,5-trimethoxyphenyl)propanediamide
CID 108940751
N-pentyl-2-(3,4,5-trimethoxyanilino)acetamide
CID 109006089
1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 17171369
3-(propylamino)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 109011622
1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 49110521

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-butyl-3-(3,4,5-trimethoxyphenyl)urea (CID 47103391) is 1-butyl-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-butyl-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-butyl-3-(3,4,5-trimethoxyphenyl)urea is CCCCNC(=O)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-butyl-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is MRTBINBVQUUORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-5-6-7-15-14(17)16-10-8-11(18-2)13(20-4)12(9-10)19-3/h8-9H,5-7H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-(3,4,5-trimethoxyphenyl)urea?
1-butyl-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 282.34 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 47103391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).