1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid

C12H22N2O3 — CID 114991619

IUPAC1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NCC(=O)N(C)C)(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-9-5-4-6-12(7-9,11(16)17)13-8-10(15)14(2)3/h9,13H,4-8H2,1-3H3,(H,16,17)
InChIKeyJRKBQSNVTFNAEC-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.70
Rot. Bonds4

About 1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid

1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 114991619) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID114991619
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NCC(=O)N(C)C)(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-9-5-4-6-12(7-9,11(16)17)13-8-10(15)14(2)3/h9,13H,4-8H2,1-3H3,(H,16,17)
InChIKeyJRKBQSNVTFNAEC-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid
CID 61295025
1-[(2-methoxy-2-oxoethyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 114990677
1-(cyclobutylamino)-3-methylcyclohexane-1-carboxylic acid
CID 82237602
1-(tert-butylamino)-3-methylcyclohexane-1-carboxylic acid
CID 82236337
3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid
CID 78969315
1-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 62856425
3-methyl-1-[[methyl(2-methylpropyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61294474
3-methyl-1-(2-methylpropylamino)cyclopentane-1-carboxylic acid
CID 64516179
1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61289591
3-methyl-1-[[methyl(phenyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61290337
1-(diethylsulfamoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61292019
3-methyl-1-[[methyl(propan-2-yl)sulfamoyl]amino]cyclohexane-1-carboxylic acid
CID 61455545

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid (CID 114991619) is 1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(NCC(=O)N(C)C)(C(=O)O)C1.
What is the InChIKey of 1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is JRKBQSNVTFNAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9-5-4-6-12(7-9,11(16)17)13-8-10(15)14(2)3/h9,13H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid?
1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114991619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).