(1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C17H22N2O4 — CID 46738320

IUPAC(1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)N(C)c1ccc(NC(=O)C2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C17H22N2O4/c1-11(20)19(2)13-9-7-12(8-10-13)18-16(21)14-5-3-4-6-15(14)17(22)23/h7-10,14-15H,3-6H2,1-2H3,(H,18,21)(H,22,23)/t14?,15-/m0/s1
InChIKeyNBYSTXJLKFMDBD-LOACHALJSA-N
MW318.37 g/mol
LogP2.50
Rot. Bonds4

About (1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

(1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 46738320) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID46738320
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)N(C)c1ccc(NC(=O)C2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C17H22N2O4/c1-11(20)19(2)13-9-7-12(8-10-13)18-16(21)14-5-3-4-6-15(14)17(22)23/h7-10,14-15H,3-6H2,1-2H3,(H,18,21)(H,22,23)/t14?,15-/m0/s1
InChIKeyNBYSTXJLKFMDBD-LOACHALJSA-N
XLogP2.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 675757
cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41097683
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
2-[[4-(dimethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3947885
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40976557
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
trans-(1S,2S)-2-[[4-(butanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 26257020
cis-(1S,2R)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484548

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 46738320) is (1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CC(=O)N(C)c1ccc(NC(=O)C2CCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NBYSTXJLKFMDBD-LOACHALJSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(20)19(2)13-9-7-12(8-10-13)18-16(21)14-5-3-4-6-15(14)17(22)23/h7-10,14-15H,3-6H2,1-2H3,(H,18,21)(H,22,23)/t14?,15-/m0/s1.
What are the key properties of (1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
(1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46738320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).