N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide

C17H26N2O4 — CID 108941786

IUPACN'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
SMILESCCC(C)NC(=O)CC(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H26N2O4/c1-5-12(2)19-17(21)11-16(20)18-9-8-13-6-7-14(22-3)15(10-13)23-4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyMPKZKTLXJKHQFH-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.67
Rot. Bonds9

About N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide

N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide (PubChem CID 108941786) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide.

Molecular Properties

Compound NameN'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
PubChem CID108941786
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC NameN'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
SMILESCCC(C)NC(=O)CC(=O)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H26N2O4/c1-5-12(2)19-17(21)11-16(20)18-9-8-13-6-7-14(22-3)15(10-13)23-4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyMPKZKTLXJKHQFH-UHFFFAOYSA-N
XLogP1.67
TPSA76.66 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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111215315
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-propan-2-ylphenyl)propanediamide
CID 108949731
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 7301185
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 16545149
(3S)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N-diethyl-3-methylpentanediamide
CID 41244831

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide?
The IUPAC name of N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide (CID 108941786) is N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide.
What is the SMILES notation for N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide?
The canonical SMILES for N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide is CCC(C)NC(=O)CC(=O)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide?
The InChIKey is MPKZKTLXJKHQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-12(2)19-17(21)11-16(20)18-9-8-13-6-7-14(22-3)15(10-13)23-4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide?
N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide has a molecular weight of 322.41 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide is sourced from PubChem (CID 108941786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).