N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C31H38N2O3 — CID 133198117

IUPACN-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H38N2O3/c1-22-15-16-25(17-23(22)2)20-29(34)33(21-26-13-10-14-27(18-26)36-6)28(30(35)32-31(3,4)5)19-24-11-8-7-9-12-24/h7-18,28H,19-21H2,1-6H3,(H,32,35)
InChIKeyMYXPITNSKYPRDH-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.41
Rot. Bonds9

About N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133198117) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133198117
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC NameN-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H38N2O3/c1-22-15-16-25(17-23(22)2)20-29(34)33(21-26-13-10-14-27(18-26)36-6)28(30(35)32-31(3,4)5)19-24-11-8-7-9-12-24/h7-18,28H,19-21H2,1-6H3,(H,32,35)
InChIKeyMYXPITNSKYPRDH-UHFFFAOYSA-N
XLogP5.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198104
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 133198206
N-tert-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198209
(2R)-N-tert-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125094366
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
CID 133148348
N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147683
(2R)-N-tert-butyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125096252
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133198120
N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198204
2-[benzyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-tert-butylbutanamide
CID 132704423
N-tert-butyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133147087
(2R)-N-tert-butyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125093327

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133198117) is N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)Cc2ccc(C)c(C)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is MYXPITNSKYPRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-22-15-16-25(17-23(22)2)20-29(34)33(21-26-13-10-14-27(18-26)36-6)28(30(35)32-31(3,4)5)19-24-11-8-7-9-12-24/h7-18,28H,19-21H2,1-6H3,(H,32,35).
What are the key properties of N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 486.66 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133198117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).