cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C16H22N2O3 — CID 41097683

IUPACcis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)(H,20,21)/t13-,14+/m1/s1
InChIKeyXUYRYBKSIKYJMV-KGLIPLIRSA-N
MW290.36 g/mol
LogP2.58
Rot. Bonds4

About cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 41097683) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID41097683
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namecis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)(H,20,21)/t13-,14+/m1/s1
InChIKeyXUYRYBKSIKYJMV-KGLIPLIRSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738320
cis-(1R,2S)-2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 675757
2-amino-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 64823317
2-amino-N-[4-(dimethylamino)phenyl]cyclopentane-1-carboxamide
CID 64823318
1-N,2-N-bis[4-(dimethylamino)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143918
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
2-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 60942050
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40976557

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 41097683) is cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CN(C)c1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is XUYRYBKSIKYJMV-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)(H,20,21)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 41097683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).