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

C28H40N2O4 — CID 132677137

IUPAC2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C28H40N2O4/c1-6-17-29-28(32)24(7-2)30(20-23-12-10-11-21(5)18-23)27(31)16-14-22-13-15-25(33-8-3)26(19-22)34-9-4/h10-13,15,18-19,24H,6-9,14,16-17,20H2,1-5H3,(H,29,32)
InChIKeyHHLFTJBXERBHRA-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.06
Rot. Bonds14

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

2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132677137) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132677137
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C28H40N2O4/c1-6-17-29-28(32)24(7-2)30(20-23-12-10-11-21(5)18-23)27(31)16-14-22-13-15-25(33-8-3)26(19-22)34-9-4/h10-13,15,18-19,24H,6-9,14,16-17,20H2,1-5H3,(H,29,32)
InChIKeyHHLFTJBXERBHRA-UHFFFAOYSA-N
XLogP5.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153346
N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132986815
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
CID 132721966
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-propan-2-ylpropanamide
CID 132675428
(2R)-2-[(3-methylphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100555708
(2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide
CID 100539101
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide
CID 132667963
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201159
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677138
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132672126
(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650886

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132677137) is 2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is HHLFTJBXERBHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-6-17-29-28(32)24(7-2)30(20-23-12-10-11-21(5)18-23)27(31)16-14-22-13-15-25(33-8-3)26(19-22)34-9-4/h10-13,15,18-19,24H,6-9,14,16-17,20H2,1-5H3,(H,29,32).
What are the key properties of 2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 468.64 g/mol, XLogP of 5.06, 14 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-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132677137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).