2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide

C25H34N2O4 — CID 132667963

IUPAC2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2)C(CC)C(=O)NC)cc1OCC
InChIInChI=1S/C25H34N2O4/c1-5-21(25(29)26-4)27(18-20-11-9-8-10-12-20)24(28)16-14-19-13-15-22(30-6-2)23(17-19)31-7-3/h8-13,15,17,21H,5-7,14,16,18H2,1-4H3,(H,26,29)
InChIKeyFWBQTNYPTFNFSZ-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.97
Rot. Bonds12

About 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide

2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide (PubChem CID 132667963) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide
PubChem CID132667963
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2)C(CC)C(=O)NC)cc1OCC
InChIInChI=1S/C25H34N2O4/c1-5-21(25(29)26-4)27(18-20-11-9-8-10-12-20)24(28)16-14-19-13-15-22(30-6-2)23(17-19)31-7-3/h8-13,15,17,21H,5-7,14,16,18H2,1-4H3,(H,26,29)
InChIKeyFWBQTNYPTFNFSZ-UHFFFAOYSA-N
XLogP3.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
CID 132721966
(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650886
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
CID 132721965
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 132618643
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132675430
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132677137
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677138
(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100522007
N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132986815
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263604
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132672126
(2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514313

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide (CID 132667963) is 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide is CCOc1ccc(CCC(=O)N(Cc2ccccc2)C(CC)C(=O)NC)cc1OCC.
What is the InChIKey of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide?
The InChIKey is FWBQTNYPTFNFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-5-21(25(29)26-4)27(18-20-11-9-8-10-12-20)24(28)16-14-19-13-15-22(30-6-2)23(17-19)31-7-3/h8-13,15,17,21H,5-7,14,16,18H2,1-4H3,(H,26,29).
What are the key properties of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide?
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide has a molecular weight of 426.56 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132667963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).