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

C28H40N2O4 — CID 132721966

IUPAC2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C28H40N2O4/c1-5-9-19-29-28(32)24(6-2)30(21-23-13-11-10-12-14-23)27(31)18-16-22-15-17-25(33-7-3)26(20-22)34-8-4/h10-15,17,20,24H,5-9,16,18-19,21H2,1-4H3,(H,29,32)
InChIKeyKFDIHDVNHFPEDO-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.14
Rot. Bonds15

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

2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide (PubChem CID 132721966) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
PubChem CID132721966
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C28H40N2O4/c1-5-9-19-29-28(32)24(6-2)30(21-23-13-11-10-12-14-23)27(31)18-16-22-15-17-25(33-7-3)26(20-22)34-8-4/h10-15,17,20,24H,5-9,16,18-19,21H2,1-4H3,(H,29,32)
InChIKeyKFDIHDVNHFPEDO-UHFFFAOYSA-N
XLogP5.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132986815
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide
CID 132667963
(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
N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153346
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-propylpropanamide
CID 132672126
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 132618643
(2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670299
(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100650733
N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133207264
(2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712194
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132677137

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide (CID 132721966) is 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide?
The InChIKey is KFDIHDVNHFPEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-5-9-19-29-28(32)24(6-2)30(21-23-13-11-10-12-14-23)27(31)18-16-22-15-17-25(33-7-3)26(20-22)34-8-4/h10-15,17,20,24H,5-9,16,18-19,21H2,1-4H3,(H,29,32).
What are the key properties of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide?
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide has a molecular weight of 468.64 g/mol, XLogP of 5.14, 15 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-butylbutanamide is sourced from PubChem (CID 132721966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).