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

C34H44N2O4 — CID 133153346

IUPACN-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C34H44N2O4/c1-5-8-21-35-34(38)30(23-27-14-10-9-11-15-27)36(25-29-16-12-13-26(4)22-29)33(37)20-18-28-17-19-31(39-6-2)32(24-28)40-7-3/h9-17,19,22,24,30H,5-8,18,20-21,23,25H2,1-4H3,(H,35,38)
InChIKeyUMCMLDKSQVSFCX-UHFFFAOYSA-N
MW544.74 g/mol
LogP6.28
Rot. Bonds16

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

N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133153346) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133153346
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC NameN-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C34H44N2O4/c1-5-8-21-35-34(38)30(23-27-14-10-9-11-15-27)36(25-29-16-12-13-26(4)22-29)33(37)20-18-28-17-19-31(39-6-2)32(24-28)40-7-3/h9-17,19,22,24,30H,5-8,18,20-21,23,25H2,1-4H3,(H,35,38)
InChIKeyUMCMLDKSQVSFCX-UHFFFAOYSA-N
XLogP6.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670299
(2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712194
N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133207264
(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100650733
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-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201159
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132624075
N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132986815
(2R)-N-butyl-2-[(3-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100598179
N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153363
(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670313

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133153346) is N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is UMCMLDKSQVSFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-5-8-21-35-34(38)30(23-27-14-10-9-11-15-27)36(25-29-16-12-13-26(4)22-29)33(37)20-18-28-17-19-31(39-6-2)32(24-28)40-7-3/h9-17,19,22,24,30H,5-8,18,20-21,23,25H2,1-4H3,(H,35,38).
What are the key properties of N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 544.74 g/mol, XLogP of 6.28, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).