2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide

C23H29BrN2O2 — CID 133194706

IUPAC2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)C)cc1C
InChIInChI=1S/C23H29BrN2O2/c1-15(2)25-23(28)18(5)26(14-20-7-6-8-21(24)12-20)22(27)13-19-10-9-16(3)17(4)11-19/h6-12,15,18H,13-14H2,1-5H3,(H,25,28)
InChIKeyKVZQFYHRRQESLZ-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.55
Rot. Bonds7

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

2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133194706) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID133194706
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Name2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)C)cc1C
InChIInChI=1S/C23H29BrN2O2/c1-15(2)25-23(28)18(5)26(14-20-7-6-8-21(24)12-20)22(27)13-19-10-9-16(3)17(4)11-19/h6-12,15,18H,13-14H2,1-5H3,(H,25,28)
InChIKeyKVZQFYHRRQESLZ-UHFFFAOYSA-N
XLogP4.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100660125
2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194744
2-[[2-(3,4-dimethylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132657087
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100667543
2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 132670465
(2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-methylpropanamide
CID 100645230
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226449
N-[(3-bromophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194691
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100719209
2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132618431
(2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523241
2-[(3-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194782

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide (CID 133194706) is 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(CC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)C)cc1C.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is KVZQFYHRRQESLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c1-15(2)25-23(28)18(5)26(14-20-7-6-8-21(24)12-20)22(27)13-19-10-9-16(3)17(4)11-19/h6-12,15,18H,13-14H2,1-5H3,(H,25,28).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide?
2-[(3-bromophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 445.40 g/mol, XLogP of 4.55, 7 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-(3,4-dimethylphenyl)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133194706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).