1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea

C18H30N2O3 — CID 108891350

IUPAC1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
SMILESCCCCN(CCC)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H30N2O3/c1-5-7-13-20(12-6-2)18(21)19-11-10-15-8-9-16(22-3)17(14-15)23-4/h8-9,14H,5-7,10-13H2,1-4H3,(H,19,21)
InChIKeyACJMWDOYRCJSHK-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.47
Rot. Bonds10

About 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea

1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea (PubChem CID 108891350) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea.

Molecular Properties

Compound Name1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
PubChem CID108891350
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
SMILESCCCCN(CCC)C(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H30N2O3/c1-5-7-13-20(12-6-2)18(21)19-11-10-15-8-9-16(22-3)17(14-15)23-4/h8-9,14H,5-7,10-13H2,1-4H3,(H,19,21)
InChIKeyACJMWDOYRCJSHK-UHFFFAOYSA-N
XLogP3.47
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea
CID 108896769
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891376
3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea
CID 15675522
3-[butan-2-yl(butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 42703578
1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42705085
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
CID 19187738
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N'-[(3,4-dimethoxyphenyl)methyl]-N-pentyloxamide
CID 108985865
(Z)-3-[butyl(methyl)amino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836363

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea?
The IUPAC name of 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea (CID 108891350) is 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea.
What is the SMILES notation for 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea?
The canonical SMILES for 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea is CCCCN(CCC)C(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea?
The InChIKey is ACJMWDOYRCJSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-5-7-13-20(12-6-2)18(21)19-11-10-15-8-9-16(22-3)17(14-15)23-4/h8-9,14H,5-7,10-13H2,1-4H3,(H,19,21).
What are the key properties of 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea?
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea has a molecular weight of 322.45 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea is sourced from PubChem (CID 108891350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).