2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide

C24H31BrN2O4 — CID 133194742

IUPAC2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)C)cc1OC
InChIInChI=1S/C24H31BrN2O4/c1-16(2)26-24(29)17(3)27(15-19-7-6-8-20(25)13-19)23(28)12-10-18-9-11-21(30-4)22(14-18)31-5/h6-9,11,13-14,16-17H,10,12,15H2,1-5H3,(H,26,29)
InChIKeyIVEZLZICIXQZJN-UHFFFAOYSA-N
MW491.43 g/mol
LogP4.34
Rot. Bonds10

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

2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133194742) has the molecular formula C24H31BrN2O4 and a molecular weight of 491.43 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
PubChem CID133194742
Molecular FormulaC24H31BrN2O4
Molecular Weight491.43 g/mol
Exact Mass490.15
IUPAC Name2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)C)cc1OC
InChIInChI=1S/C24H31BrN2O4/c1-16(2)26-24(29)17(3)27(15-19-7-6-8-20(25)13-19)23(28)12-10-18-9-11-21(30-4)22(14-18)31-5/h6-9,11,13-14,16-17H,10,12,15H2,1-5H3,(H,26,29)
InChIKeyIVEZLZICIXQZJN-UHFFFAOYSA-N
XLogP4.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-tert-butylpropanamide
CID 133146050
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100661223
(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100607334
(2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521859
2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257545
(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670313
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549915
2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675428
2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexylpropanamide
CID 133175200
2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194706
2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 132660550
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573954

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide (CID 133194742) is 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide is COc1ccc(CCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)C)cc1OC.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is IVEZLZICIXQZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O4/c1-16(2)26-24(29)17(3)27(15-19-7-6-8-20(25)13-19)23(28)12-10-18-9-11-21(30-4)22(14-18)31-5/h6-9,11,13-14,16-17H,10,12,15H2,1-5H3,(H,26,29).
What are the key properties of 2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide?
2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 491.43 g/mol, XLogP of 4.34, 10 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-propan-2-ylpropanamide is sourced from PubChem (CID 133194742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).