4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C21H21N3O4 — CID 141003658

IUPAC4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cccc(Oc2ncccc2NC(=O)CC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C21H21N3O4/c22-13-15-3-1-4-17(11-15)28-20-18(5-2-10-23-20)24-19(25)12-14-6-8-16(9-7-14)21(26)27/h1-5,10-11,14,16H,6-9,12H2,(H,24,25)(H,26,27)
InChIKeyPFSURKVJLNBDES-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.97
Rot. Bonds6

About 4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 141003658) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID141003658
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1cccc(Oc2ncccc2NC(=O)CC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C21H21N3O4/c22-13-15-3-1-4-17(11-15)28-20-18(5-2-10-23-20)24-19(25)12-14-6-8-16(9-7-14)21(26)27/h1-5,10-11,14,16H,6-9,12H2,(H,24,25)(H,26,27)
InChIKeyPFSURKVJLNBDES-UHFFFAOYSA-N
XLogP3.97
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-(3-cyanophenyl)-2-cyclopropylacetamide
CID 56828279
3-[(3-hydroxy-2-pyridinyl)oxy]benzonitrile
CID 23506220
2-(3-cyanophenoxy)pyridine-3-carbonitrile
CID 24692068
3-[[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]benzonitrile
CID 114056377
4-[[2-(2,3-dimethylphenoxy)-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120674408
N-(3-cyanophenyl)-2-cycloheptylacetamide
CID 115679873
2-(cyclopropylmethylamino)-N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]acetamide;dihydrochloride
CID 119849007
N-[(5-chlorothiophen-2-yl)methyl]-2-(3-cyanophenoxy)pyridine-3-carboxamide
CID 22612427
4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509737
2-(3-cyanophenoxy)-N-[2-(2-methylimidazol-1-yl)-3-pyridinyl]acetamide
CID 75479938
4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 104982744
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 141003658) is 4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is N#Cc1cccc(Oc2ncccc2NC(=O)CC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is PFSURKVJLNBDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c22-13-15-3-1-4-17(11-15)28-20-18(5-2-10-23-20)24-19(25)12-14-6-8-16(9-7-14)21(26)27/h1-5,10-11,14,16H,6-9,12H2,(H,24,25)(H,26,27).
What are the key properties of 4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3-cyanophenoxy)-3-pyridinyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141003658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).