1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea

C16H22N2O3 — CID 6470201

IUPAC1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea
SMILESC#CC(CC)(CC)NC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H22N2O3/c1-6-16(7-2,8-3)18-15(19)17-12-9-10-13(20-4)14(11-12)21-5/h1,9-11H,7-8H2,2-5H3,(H2,17,18,19)
InChIKeyJAGSDVMMCDIZLW-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.02
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea

1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea (PubChem CID 6470201) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea
PubChem CID6470201
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea
SMILESC#CC(CC)(CC)NC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H22N2O3/c1-6-16(7-2,8-3)18-15(19)17-12-9-10-13(20-4)14(11-12)21-5/h1,9-11H,7-8H2,2-5H3,(H2,17,18,19)
InChIKeyJAGSDVMMCDIZLW-UHFFFAOYSA-N
XLogP3.02
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
CID 23764462
N-(3-ethylpent-1-yn-3-yl)-3-fluoro-4-methoxybenzamide
CID 18165932
N'-(3-ethylpent-1-yn-3-yl)-N-[3-methoxy-4-(5-methyl-2H-pyran-4-yl)phenyl]oxamide
CID 87903239
(3,4-dimethoxyphenyl)urea
CID 21197430
[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108866232
1-(3,4-dimethoxyphenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108914916
1-(3,4-dimethoxyphenyl)-3-prop-2-enylurea
CID 17277594
4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122076618
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
CID 113213805
1-tert-butyl-3-[3-(difluoromethoxy)-4-methoxyphenyl]urea
CID 78842481

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea (CID 6470201) is 1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea is C#CC(CC)(CC)NC(=O)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea?
The InChIKey is JAGSDVMMCDIZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-6-16(7-2,8-3)18-15(19)17-12-9-10-13(20-4)14(11-12)21-5/h1,9-11H,7-8H2,2-5H3,(H2,17,18,19).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea?
1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea has a molecular weight of 290.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(3-ethylpent-1-yn-3-yl)urea is sourced from PubChem (CID 6470201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).