2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C27H38N2O4 — CID 132718101

IUPAC2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H38N2O4/c1-7-23(27(31)28-17-19(2)3)29(18-22-10-8-20(4)9-11-22)26(30)15-13-21-12-14-24(32-5)25(16-21)33-6/h8-12,14,16,19,23H,7,13,15,17-18H2,1-6H3,(H,28,31)
InChIKeyFJKIWBYGGOGYLF-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.52
Rot. Bonds12

About 2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132718101) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132718101
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H38N2O4/c1-7-23(27(31)28-17-19(2)3)29(18-22-10-8-20(4)9-11-22)26(30)15-13-21-12-14-24(32-5)25(16-21)33-6/h8-12,14,16,19,23H,7,13,15,17-18H2,1-6H3,(H,28,31)
InChIKeyFJKIWBYGGOGYLF-UHFFFAOYSA-N
XLogP4.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132667959
2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132706620
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582462
2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132711152
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132752155
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132675430
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132672115
2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132677138
N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132986815
2-[(4-methylphenyl)methyl-propanoylamino]-N-(2-methylpropyl)butanamide
CID 132699432
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132756576
(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)butanamide
CID 100507971

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132718101) is 2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is FJKIWBYGGOGYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-7-23(27(31)28-17-19(2)3)29(18-22-10-8-20(4)9-11-22)26(30)15-13-21-12-14-24(32-5)25(16-21)33-6/h8-12,14,16,19,23H,7,13,15,17-18H2,1-6H3,(H,28,31).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 454.61 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132718101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).