2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide

C17H26N2O4 — CID 78773055

IUPAC2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CCc1ccc(OC)c(OC)c1)C(N)=O
InChIInChI=1S/C17H26N2O4/c1-5-11(2)16(17(18)21)19-15(20)9-7-12-6-8-13(22-3)14(10-12)23-4/h6,8,10-11,16H,5,7,9H2,1-4H3,(H2,18,21)(H,19,20)
InChIKeyIQMRDIJSBXRWBO-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.65
Rot. Bonds9

About 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide

2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide (PubChem CID 78773055) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide
PubChem CID78773055
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CCc1ccc(OC)c(OC)c1)C(N)=O
InChIInChI=1S/C17H26N2O4/c1-5-11(2)16(17(18)21)19-15(20)9-7-12-6-8-13(22-3)14(10-12)23-4/h6,8,10-11,16H,5,7,9H2,1-4H3,(H2,18,21)(H,19,20)
InChIKeyIQMRDIJSBXRWBO-UHFFFAOYSA-N
XLogP1.65
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
3-methyl-2-(3-naphthalen-2-ylpropanoylamino)pentanamide
CID 142442459
methyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]pentanoate
CID 110476823
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 51492377
3-(3,4-diethoxyphenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 99949595
3-(3-amino-4-methoxyphenyl)-N-butan-2-ylpropanamide
CID 112501637
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylphenyl)propanamide
CID 43886279
[6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium
CID 7331148
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide
CID 51131042
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55595817

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide (CID 78773055) is 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide is CCC(C)C(NC(=O)CCc1ccc(OC)c(OC)c1)C(N)=O.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide?
The InChIKey is IQMRDIJSBXRWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-11(2)16(17(18)21)19-15(20)9-7-12-6-8-13(22-3)14(10-12)23-4/h6,8,10-11,16H,5,7,9H2,1-4H3,(H2,18,21)(H,19,20).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide?
2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide has a molecular weight of 322.41 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide is sourced from PubChem (CID 78773055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).