2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide

C27H38N2O4 — CID 132675430

IUPAC2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C27H38N2O4/c1-6-23(27(31)28-7-2)29(19-22-12-10-20(5)11-13-22)26(30)17-15-21-14-16-24(32-8-3)25(18-21)33-9-4/h10-14,16,18,23H,6-9,15,17,19H2,1-5H3,(H,28,31)
InChIKeyNGYLWEIFJZGAGZ-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.67
Rot. Bonds13

About 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide

2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132675430) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132675430
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C27H38N2O4/c1-6-23(27(31)28-7-2)29(19-22-12-10-20(5)11-13-22)26(30)17-15-21-14-16-24(32-8-3)25(18-21)33-9-4/h10-14,16,18,23H,6-9,15,17,19H2,1-5H3,(H,28,31)
InChIKeyNGYLWEIFJZGAGZ-UHFFFAOYSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132986815
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677138
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132667959
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132677137
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
CID 132721966
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide
CID 132667963
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]propanamide
CID 100547932
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132718101
(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-[(4-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-ethylpropanamide
CID 132619996
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100706211

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide (CID 132675430) is 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is NGYLWEIFJZGAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-6-23(27(31)28-7-2)29(19-22-12-10-20(5)11-13-22)26(30)17-15-21-14-16-24(32-8-3)25(18-21)33-9-4/h10-14,16,18,23H,6-9,15,17,19H2,1-5H3,(H,28,31).
What are the key properties of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 454.61 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132675430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).