cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C17H24N2O3 — CID 124524957

IUPACcis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(CCNC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-19(13-7-3-2-4-8-13)12-11-18-16(20)14-9-5-6-10-15(14)17(21)22/h2-4,7-8,14-15H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyHLKDEKNMVFVETQ-LSDHHAIUSA-N
MW304.39 g/mol
LogP2.13
Rot. Bonds6

About cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124524957) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID124524957
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namecis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(CCNC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-19(13-7-3-2-4-8-13)12-11-18-16(20)14-9-5-6-10-15(14)17(21)22/h2-4,7-8,14-15H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyHLKDEKNMVFVETQ-LSDHHAIUSA-N
XLogP2.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydroindole-1-carbonyl)-N-[2-(N-methylanilino)ethyl]cyclohexane-1-carboxamide
CID 55533127
(2S)-N-[2-(N-methylanilino)ethyl]oxane-2-carboxamide
CID 99576902
(2R)-N-[2-(N-methylanilino)ethyl]piperidine-2-carboxamide
CID 103813393
(2S)-N-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxamide
CID 61260470
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
1-acetyl-N-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxamide
CID 86911818
2-(2-chlorophenyl)-N-[2-(N-methylanilino)ethyl]cyclopropane-1-carboxamide
CID 55474575
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
1-methyl-3-[2-(N-methylanilino)ethyl]-1-(3-methylcyclohexyl)urea
CID 112834837
1-N,4-N-bis[2-(N-methylanilino)ethyl]benzene-1,4-dicarboxamide
CID 35617422
3-(cyclopropylamino)-N-[2-(N-methylanilino)ethyl]propanamide
CID 61259203
1-[[(1R,2R)-2-hydroxycyclopentyl]methyl]-3-[2-(N-methylanilino)ethyl]urea
CID 98775452

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 124524957) is cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid is CN(CCNC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is HLKDEKNMVFVETQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-19(13-7-3-2-4-8-13)12-11-18-16(20)14-9-5-6-10-15(14)17(21)22/h2-4,7-8,14-15H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)/t14-,15+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-(N-methylanilino)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124524957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).