1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid

C16H22N2O3 — CID 64562150

IUPAC1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid
SMILESCc1ccccc1N(C)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12-8-5-6-9-13(12)17(2)16(21)18-11-7-3-4-10-14(18)15(19)20/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,19,20)
InChIKeyJLJQNXHGOGMLNW-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.88
Rot. Bonds2

About 1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid

1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 64562150) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid
PubChem CID64562150
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid
SMILESCc1ccccc1N(C)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-12-8-5-6-9-13(12)17(2)16(21)18-11-7-3-4-10-14(18)15(19)20/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,19,20)
InChIKeyJLJQNXHGOGMLNW-UHFFFAOYSA-N
XLogP2.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
1-[(3-hydroxyphenyl)-methylcarbamoyl]piperidine-2-carboxylic acid
CID 107737239
(2S)-1-[ethyl(phenyl)carbamoyl]piperidine-2-carboxylic acid
CID 59546398
(2R)-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035276
(2S)-1-[methyl-(3,4,5-trimethoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 70212018
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
1-(3-methylpyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64560694
1-[benzyl(ethyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185364
1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid
CID 64561952
1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid
CID 64561748

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid (CID 64562150) is 1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid is Cc1ccccc1N(C)C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is JLJQNXHGOGMLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-8-5-6-9-13(12)17(2)16(21)18-11-7-3-4-10-14(18)15(19)20/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid?
1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-(2-methylphenyl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64562150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).