7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid

C16H22BrNO3 — CID 120524083

IUPAC7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid
SMILESCc1cc(Br)ccc1CC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C16H22BrNO3/c1-12-10-14(17)8-7-13(12)11-15(19)18-9-5-3-2-4-6-16(20)21/h7-8,10H,2-6,9,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyQSJMLTNKEYHMEL-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.45
Rot. Bonds9

About 7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid

7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid (PubChem CID 120524083) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid
PubChem CID120524083
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid
SMILESCc1cc(Br)ccc1CC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C16H22BrNO3/c1-12-10-14(17)8-7-13(12)11-15(19)18-9-5-3-2-4-6-16(20)21/h7-8,10H,2-6,9,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyQSJMLTNKEYHMEL-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[[2-(4-bromophenyl)acetyl]amino]heptanoic acid
CID 24702414
2-(4-bromo-2-methylphenyl)-N-(2-hydroxyethyl)acetamide
CID 110004740
5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308128
5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 119234651
5-[[2-(2-methylphenyl)acetyl]amino]pentanoic acid
CID 62033790
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62031936
5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 115163884
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
2-(4-bromo-2-methylphenyl)-N-cyclopropylacetamide
CID 166638837
6-[4-(2,4,6-trimethylphenyl)butanoylamino]hexanoic acid
CID 94966889

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid (CID 120524083) is 7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid is Cc1cc(Br)ccc1CC(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid?
The InChIKey is QSJMLTNKEYHMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-12-10-14(17)8-7-13(12)11-15(19)18-9-5-3-2-4-6-16(20)21/h7-8,10H,2-6,9,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid?
7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid has a molecular weight of 356.26 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid is sourced from PubChem (CID 120524083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).