1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea

C17H28N2O3 — CID 108888179

IUPAC1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
SMILESCCCCNC(=O)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H28N2O3/c1-4-7-11-18-17(20)19-12-10-14-8-9-15(21-5-2)16(13-14)22-6-3/h8-9,13H,4-7,10-12H2,1-3H3,(H2,18,19,20)
InChIKeyCJICAMMKMAVJGQ-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.13
Rot. Bonds10

About 1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea

1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea (PubChem CID 108888179) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
PubChem CID108888179
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
SMILESCCCCNC(=O)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H28N2O3/c1-4-7-11-18-17(20)19-12-10-14-8-9-15(21-5-2)16(13-14)22-6-3/h8-9,13H,4-7,10-12H2,1-3H3,(H2,18,19,20)
InChIKeyCJICAMMKMAVJGQ-UHFFFAOYSA-N
XLogP3.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]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-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(methoxymethyl)urea
CID 108893630
1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891565
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpentanamide
CID 78778646
2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-butylacetamide
CID 61485578
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethenylurea
CID 108909248
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid
CID 108891543
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
CID 3781568
1-cyclopropyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108887610
4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151980
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
The IUPAC name of 1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea (CID 108888179) is 1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea is CCCCNC(=O)NCCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
The InChIKey is CJICAMMKMAVJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-7-11-18-17(20)19-12-10-14-8-9-15(21-5-2)16(13-14)22-6-3/h8-9,13H,4-7,10-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea?
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea has a molecular weight of 308.42 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea is sourced from PubChem (CID 108888179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).