N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide

C27H38N2O4 — CID 132718142

IUPACN-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H38N2O4/c1-5-7-18-28-27(31)23(6-2)29(19-17-21-11-9-8-10-12-21)26(30)16-14-22-13-15-24(32-3)25(20-22)33-4/h8-13,15,20,23H,5-7,14,16-19H2,1-4H3,(H,28,31)
InChIKeyMLOPUCRBBOYUGU-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.40
Rot. Bonds14

About N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide

N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide (PubChem CID 132718142) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide
PubChem CID132718142
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC NameN-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H38N2O4/c1-5-7-18-28-27(31)23(6-2)29(19-17-21-11-9-8-10-12-21)26(30)16-14-22-13-15-24(32-3)25(20-22)33-4/h8-13,15,20,23H,5-7,14,16-19H2,1-4H3,(H,28,31)
InChIKeyMLOPUCRBBOYUGU-UHFFFAOYSA-N
XLogP4.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.40
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

2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132667950
2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-methylbutanamide
CID 132664131
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
CID 132721966
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640149
(2R)-N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590354
(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670313
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
(2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514313
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132672115
2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butylbutanamide
CID 132706623
(2R)-2-[benzyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527518

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide (CID 132718142) is N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide is CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide?
The InChIKey is MLOPUCRBBOYUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-5-7-18-28-27(31)23(6-2)29(19-17-21-11-9-8-10-12-21)26(30)16-14-22-13-15-24(32-3)25(20-22)33-4/h8-13,15,20,23H,5-7,14,16-19H2,1-4H3,(H,28,31).
What are the key properties of N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide?
N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide has a molecular weight of 454.61 g/mol, XLogP of 4.40, 14 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-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132718142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).