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

C17H28N2O3 — CID 108896769

IUPAC1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea
SMILESCCCCN(CCC)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H28N2O3/c1-5-7-11-19(10-6-2)17(20)18-13-14-8-9-15(21-3)16(12-14)22-4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,18,20)
InChIKeyOVMAOPRZBNVCMK-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.43
Rot. Bonds9

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

1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea (PubChem CID 108896769) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea.

Molecular Properties

Compound Name1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea
PubChem CID108896769
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea
SMILESCCCCN(CCC)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H28N2O3/c1-5-7-11-19(10-6-2)17(20)18-13-14-8-9-15(21-3)16(12-14)22-4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,18,20)
InChIKeyOVMAOPRZBNVCMK-UHFFFAOYSA-N
XLogP3.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
CID 108891350
N'-[(3,4-dimethoxyphenyl)methyl]-N-pentyloxamide
CID 108985865
N'-[(3,4-dimethoxyphenyl)methyl]-N-propyloxamide
CID 108983891
N-butyl-2-[(3,4-dimethoxyphenyl)methylamino]-N-methylacetamide
CID 109003052
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N,1-N-dipropylcyclopropane-1,2-dicarboxamide
CID 109138681
1-N'-butyl-1-N-[(3,4-dimethoxyphenyl)methyl]-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978430
3-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(oxan-2-ylmethyl)-1-propylurea
CID 102557257
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
1-(4-butylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38202852
3-N-butyl-1-N-[(3,4-dimethoxyphenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 109055697
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
1-[(4-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
CID 60577065

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea?
The IUPAC name of 1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea (CID 108896769) is 1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea.
What is the SMILES notation for 1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea?
The canonical SMILES for 1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea is CCCCN(CCC)C(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea?
The InChIKey is OVMAOPRZBNVCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-5-7-11-19(10-6-2)17(20)18-13-14-8-9-15(21-3)16(12-14)22-4/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,18,20).
What are the key properties of 1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea?
1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea has a molecular weight of 308.42 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1-propylurea is sourced from PubChem (CID 108896769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).