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

C28H40N2O4 — CID 132721965

IUPAC2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2)C(CC)C(=O)NC(C)CC)cc1OCC
InChIInChI=1S/C28H40N2O4/c1-6-21(5)29-28(32)24(7-2)30(20-23-13-11-10-12-14-23)27(31)18-16-22-15-17-25(33-8-3)26(19-22)34-9-4/h10-15,17,19,21,24H,6-9,16,18,20H2,1-5H3,(H,29,32)
InChIKeyGFQLZAIYUKYWGK-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.14
Rot. Bonds14

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

2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132721965) 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-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
PubChem CID132721965
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide
SMILESCCOc1ccc(CCC(=O)N(Cc2ccccc2)C(CC)C(=O)NC(C)CC)cc1OCC
InChIInChI=1S/C28H40N2O4/c1-6-21(5)29-28(32)24(7-2)30(20-23-13-11-10-12-14-23)27(31)18-16-22-15-17-25(33-8-3)26(19-22)34-9-4/h10-15,17,19,21,24H,6-9,16,18,20H2,1-5H3,(H,29,32)
InChIKeyGFQLZAIYUKYWGK-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100650886
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100706211
(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100522007
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-methylbutanamide
CID 132667963
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100696156
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
CID 132721966
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]butanamide
CID 100741421
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-cyclohexylbutanamide
CID 132618643
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]propanamide
CID 100547932
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100709483
(2S)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505649

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide (CID 132721965) is 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide is CCOc1ccc(CCC(=O)N(Cc2ccccc2)C(CC)C(=O)NC(C)CC)cc1OCC.
What is the InChIKey of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is GFQLZAIYUKYWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-6-21(5)29-28(32)24(7-2)30(20-23-13-11-10-12-14-23)27(31)18-16-22-15-17-25(33-8-3)26(19-22)34-9-4/h10-15,17,19,21,24H,6-9,16,18,20H2,1-5H3,(H,29,32).
What are the key properties of 2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide?
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 468.64 g/mol, XLogP of 5.14, 14 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-butan-2-ylbutanamide is sourced from PubChem (CID 132721965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).