2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide

C24H31BrN2O2 — CID 133226377

IUPAC2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C24H31BrN2O2/c1-6-18(4)26-24(29)19(5)27(15-20-8-7-9-22(25)13-20)23(28)14-21-12-16(2)10-11-17(21)3/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)
InChIKeyBKWJGYWFVCBYAM-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.94
Rot. Bonds8

About 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide

2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133226377) has the molecular formula C24H31BrN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
PubChem CID133226377
Molecular FormulaC24H31BrN2O2
Molecular Weight459.43 g/mol
Exact Mass458.16
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C24H31BrN2O2/c1-6-18(4)26-24(29)19(5)27(15-20-8-7-9-22(25)13-20)23(28)14-21-12-16(2)10-11-17(21)3/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29)
InChIKeyBKWJGYWFVCBYAM-UHFFFAOYSA-N
XLogP4.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 133258412
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100564371
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125096899
2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133195052
2-[benzyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132654863
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100532408
2-[benzyl-[2-(3-methylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 132701697
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132735757
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100537248
2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194706
N-butyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132704474
N-butan-2-yl-2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132705654

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide (CID 133226377) is 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)Cc1cc(C)ccc1C.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is BKWJGYWFVCBYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O2/c1-6-18(4)26-24(29)19(5)27(15-20-8-7-9-22(25)13-20)23(28)14-21-12-16(2)10-11-17(21)3/h7-13,18-19H,6,14-15H2,1-5H3,(H,26,29).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 459.43 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133226377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).