2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid

C17H20N2O3 — CID 120546510

IUPAC2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2ccc(CC#N)cc2)CCCCC1C(=O)O
InChIInChI=1S/C17H20N2O3/c1-17(10-3-2-4-14(17)16(21)22)19-15(20)13-7-5-12(6-8-13)9-11-18/h5-8,14H,2-4,9-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyWQFFOCBRMKFJBE-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.52
Rot. Bonds4

About 2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid

2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120546510) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120546510
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)c2ccc(CC#N)cc2)CCCCC1C(=O)O
InChIInChI=1S/C17H20N2O3/c1-17(10-3-2-4-14(17)16(21)22)19-15(20)13-7-5-12(6-8-13)9-11-18/h5-8,14H,2-4,9-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyWQFFOCBRMKFJBE-UHFFFAOYSA-N
XLogP2.52
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120546347
2-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 120545135
2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545898
2-methyl-2-[[4-(methylsulfamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545331
2-methyl-2-[[2-(4-methylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120546221
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylcyclohexane-1-carboxylic acid
CID 120545944
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120545390
2-[(3-ethylthiophene-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546463
2-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120545480
2-[3-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546495
2-[(4-fluoro-3-methoxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545433

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid (CID 120546510) is 2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid is CC1(NC(=O)c2ccc(CC#N)cc2)CCCCC1C(=O)O.
What is the InChIKey of 2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is WQFFOCBRMKFJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(10-3-2-4-14(17)16(21)22)19-15(20)13-7-5-12(6-8-13)9-11-18/h5-8,14H,2-4,9-10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid?
2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).