2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide

C25H33BrN2O4 — CID 133146050

IUPAC2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C25H33BrN2O4/c1-17(24(30)27-25(2,3)4)28(16-19-8-7-9-20(26)14-19)23(29)13-11-18-10-12-21(31-5)22(15-18)32-6/h7-10,12,14-15,17H,11,13,16H2,1-6H3,(H,27,30)
InChIKeyCBCHESOGPBXBSB-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.73
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide

2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide (PubChem CID 133146050) has the molecular formula C25H33BrN2O4 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide
PubChem CID133146050
Molecular FormulaC25H33BrN2O4
Molecular Weight505.45 g/mol
Exact Mass504.16
IUPAC Name2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C25H33BrN2O4/c1-17(24(30)27-25(2,3)4)28(16-19-8-7-9-20(26)14-19)23(29)13-11-18-10-12-21(31-5)22(15-18)32-6/h7-10,12,14-15,17H,11,13,16H2,1-6H3,(H,27,30)
InChIKeyCBCHESOGPBXBSB-UHFFFAOYSA-N
XLogP4.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide 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

2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 133194742
N-tert-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132718653
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146081
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100661223
N-tert-butyl-2-[(3-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132704905
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125096232
(2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521859
(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670313
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)acetyl]amino]-N-tert-butylpropanamide
CID 133145829
(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100607334
2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
CID 133175200
2-[(3-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146028

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide (CID 133146050) is 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide is COc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)cc1OC.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide?
The InChIKey is CBCHESOGPBXBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O4/c1-17(24(30)27-25(2,3)4)28(16-19-8-7-9-20(26)14-19)23(29)13-11-18-10-12-21(31-5)22(15-18)32-6/h7-10,12,14-15,17H,11,13,16H2,1-6H3,(H,27,30).
What are the key properties of 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide?
2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide has a molecular weight of 505.45 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).