2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid

C20H28N2O4 — CID 120532940

IUPAC2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid
SMILESCNC(=O)c1cccc(CCC(=O)NC2CCCCCCC2C(=O)O)c1
InChIInChI=1S/C20H28N2O4/c1-21-19(24)15-8-6-7-14(13-15)11-12-18(23)22-17-10-5-3-2-4-9-16(17)20(25)26/h6-8,13,16-17H,2-5,9-12H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyORMBUAVBCBAKJD-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.52
Rot. Bonds6

About 2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid

2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid (PubChem CID 120532940) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid
PubChem CID120532940
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid
SMILESCNC(=O)c1cccc(CCC(=O)NC2CCCCCCC2C(=O)O)c1
InChIInChI=1S/C20H28N2O4/c1-21-19(24)15-8-6-7-14(13-15)11-12-18(23)22-17-10-5-3-2-4-9-16(17)20(25)26/h6-8,13,16-17H,2-5,9-12H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyORMBUAVBCBAKJD-UHFFFAOYSA-N
XLogP2.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclohexane-1-carboxylic acid
CID 120512710
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid
CID 120538700
1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 120512559
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120515051
2-[3-(4-phenylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 126584625
2-[(3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64812501
2-[3-(2-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812084
N-[2-(hydroxymethyl)cyclohexyl]-3-(3-methylphenyl)propanamide
CID 103860366
N-(2-tert-butylcyclohexyl)-3-phenylpropanamide
CID 17147377
2-[[2-(3-chlorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 64813756
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid?
The IUPAC name of 2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid (CID 120532940) is 2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid?
The canonical SMILES for 2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid is CNC(=O)c1cccc(CCC(=O)NC2CCCCCCC2C(=O)O)c1.
What is the InChIKey of 2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid?
The InChIKey is ORMBUAVBCBAKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-21-19(24)15-8-6-7-14(13-15)11-12-18(23)22-17-10-5-3-2-4-9-16(17)20(25)26/h6-8,13,16-17H,2-5,9-12H2,1H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid?
2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 120532940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).