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

C33H40Cl2N2O4 — CID 133207264

IUPACN-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C33H40Cl2N2O4/c1-4-7-19-36-33(39)29(21-24-11-9-8-10-12-24)37(23-26-13-16-27(34)28(35)20-26)32(38)18-15-25-14-17-30(40-5-2)31(22-25)41-6-3/h8-14,16-17,20,22,29H,4-7,15,18-19,21,23H2,1-3H3,(H,36,39)
InChIKeyIXFXOAMZBOWFOG-UHFFFAOYSA-N
MW599.60 g/mol
LogP7.28
Rot. Bonds16

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

N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133207264) has the molecular formula C33H40Cl2N2O4 and a molecular weight of 599.60 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
PubChem CID133207264
Molecular FormulaC33H40Cl2N2O4
Molecular Weight599.60 g/mol
Exact Mass598.24
IUPAC NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C33H40Cl2N2O4/c1-4-7-19-36-33(39)29(21-24-11-9-8-10-12-24)37(23-26-13-16-27(34)28(35)20-26)32(38)18-15-25-14-17-30(40-5-2)31(22-25)41-6-3/h8-14,16-17,20,22,29H,4-7,15,18-19,21,23H2,1-3H3,(H,36,39)
InChIKeyIXFXOAMZBOWFOG-UHFFFAOYSA-N
XLogP7.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.60
LogP ≤ 57.28
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-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153346
(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
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100694403
(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100650733
(2R)-N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100696634
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
CID 132721966
(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100694421
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100697017
N-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 132716707
N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133258593
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100614046

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide (CID 133207264) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is IXFXOAMZBOWFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N2O4/c1-4-7-19-36-33(39)29(21-24-11-9-8-10-12-24)37(23-26-13-16-27(34)28(35)20-26)32(38)18-15-25-14-17-30(40-5-2)31(22-25)41-6-3/h8-14,16-17,20,22,29H,4-7,15,18-19,21,23H2,1-3H3,(H,36,39).
What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide?
N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 599.60 g/mol, XLogP of 7.28, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133207264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).