3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid

C22H26N2O3 — CID 120550771

IUPAC3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(Cc1cccc(-c2ccncc2)c1)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C22H26N2O3/c1-2-24(21(25)19-7-4-8-20(14-19)22(26)27)15-16-5-3-6-18(13-16)17-9-11-23-12-10-17/h3,5-6,9-13,19-20H,2,4,7-8,14-15H2,1H3,(H,26,27)
InChIKeyJBGYJEIQFOZZIS-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.99
Rot. Bonds6

About 3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid

3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120550771) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120550771
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(Cc1cccc(-c2ccncc2)c1)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C22H26N2O3/c1-2-24(21(25)19-7-4-8-20(14-19)22(26)27)15-16-5-3-6-18(13-16)17-9-11-23-12-10-17/h3,5-6,9-13,19-20H,2,4,7-8,14-15H2,1H3,(H,26,27)
InChIKeyJBGYJEIQFOZZIS-UHFFFAOYSA-N
XLogP3.99
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[(3-fluorophenyl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103550301
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
cis-(1R,3S)-3-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 166254821
4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672699
N-ethyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 54873767
3-amino-N-ethyl-N-[(3-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66010420
3-[ethyl-(3-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782796
9-amino-N-benzyl-N-ethylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983152
9-amino-N-[(3-bromophenyl)methyl]-N-ethylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985408
3-[ethyl(2-ethylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784340
N-benzyl-N-(2-hydroxyethyl)-3-methylcyclohexane-1-carboxamide
CID 111477096
2,2-dimethylpropane;N-ethyl-N-[(4-methylphenyl)methyl]cyclobutanecarboxamide;toluene
CID 145373799

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 120550771) is 3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid is CCN(Cc1cccc(-c2ccncc2)c1)C(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is JBGYJEIQFOZZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-24(21(25)19-7-4-8-20(14-19)22(26)27)15-16-5-3-6-18(13-16)17-9-11-23-12-10-17/h3,5-6,9-13,19-20H,2,4,7-8,14-15H2,1H3,(H,26,27).
What are the key properties of 3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120550771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).