1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea

C13H21N3O2 — CID 54881405

IUPAC1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1ccc(OC)c(N)c1
InChIInChI=1S/C13H21N3O2/c1-3-4-7-15-13(17)16-9-10-5-6-12(18-2)11(14)8-10/h5-6,8H,3-4,7,9,14H2,1-2H3,(H2,15,16,17)
InChIKeyBCWVYVIRPFNRPY-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.88
Rot. Bonds6

About 1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea

1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea (PubChem CID 54881405) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea.

Molecular Properties

Compound Name1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea
PubChem CID54881405
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1ccc(OC)c(N)c1
InChIInChI=1S/C13H21N3O2/c1-3-4-7-15-13(17)16-9-10-5-6-12(18-2)11(14)8-10/h5-6,8H,3-4,7,9,14H2,1-2H3,(H2,15,16,17)
InChIKeyBCWVYVIRPFNRPY-UHFFFAOYSA-N
XLogP1.88
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-amino-4-methoxyphenyl)methyl]-2,2-dimethylbutanamide
CID 62678934
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60972714
1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 44589214
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
CID 3781568
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
CID 38221992
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N-[(3-amino-4-methoxyphenyl)methyl]cyclopropanecarboxamide
CID 60972239
N'-[(3,4-dimethoxyphenyl)methyl]-N-pentyloxamide
CID 108985865
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea
CID 54205535
1-butyl-3-[(2,4-dimethoxyphenyl)methyl]urea
CID 47277958
1-(4-amino-3-methoxyphenyl)-3-butylurea
CID 61241787
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 10027004

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea?
The IUPAC name of 1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea (CID 54881405) is 1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea.
What is the SMILES notation for 1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea?
The canonical SMILES for 1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea is CCCCNC(=O)NCc1ccc(OC)c(N)c1.
What is the InChIKey of 1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea?
The InChIKey is BCWVYVIRPFNRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-4-7-15-13(17)16-9-10-5-6-12(18-2)11(14)8-10/h5-6,8H,3-4,7,9,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea?
1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea has a molecular weight of 251.33 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea is sourced from PubChem (CID 54881405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).