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

C20H22N2O3 — CID 696808

IUPACcis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(17-8-4-5-9-18(17)20(24)25)22-16-12-10-15(11-13-16)21-14-6-2-1-3-7-14/h1-3,6-7,10-13,17-18,21H,4-5,8-9H2,(H,22,23)(H,24,25)/t17-,18+/m1/s1
InChIKeyBVXBOSFRFPTSOV-MSOLQXFVSA-N
MW338.41 g/mol
LogP4.26
Rot. Bonds5

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

cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 696808) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID696808
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namecis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(17-8-4-5-9-18(17)20(24)25)22-16-12-10-15(11-13-16)21-14-6-2-1-3-7-14/h1-3,6-7,10-13,17-18,21H,4-5,8-9H2,(H,22,23)(H,24,25)/t17-,18+/m1/s1
InChIKeyBVXBOSFRFPTSOV-MSOLQXFVSA-N
XLogP4.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
2-[(2-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2884537
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 3948884
(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 46738372
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982
2-[[4-(3-phenylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17233524
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40976557
2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 82036772

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 696808) is cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BVXBOSFRFPTSOV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(17-8-4-5-9-18(17)20(24)25)22-16-12-10-15(11-13-16)21-14-6-2-1-3-7-14/h1-3,6-7,10-13,17-18,21H,4-5,8-9H2,(H,22,23)(H,24,25)/t17-,18+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 696808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).