N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide

C18H21N3O2 — CID 108947663

IUPACN'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide
SMILESCCc1cccc(C)c1NC(=O)CC(=O)NCc1cccnc1
InChIInChI=1S/C18H21N3O2/c1-3-15-8-4-6-13(2)18(15)21-17(23)10-16(22)20-12-14-7-5-9-19-11-14/h4-9,11H,3,10,12H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyWBFGQEFELMTRGM-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.60
Rot. Bonds6

About N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide

N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide (PubChem CID 108947663) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide.

Molecular Properties

Compound NameN'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide
PubChem CID108947663
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC NameN'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide
SMILESCCc1cccc(C)c1NC(=O)CC(=O)NCc1cccnc1
InChIInChI=1S/C18H21N3O2/c1-3-15-8-4-6-13(2)18(15)21-17(23)10-16(22)20-12-14-7-5-9-19-11-14/h4-9,11H,3,10,12H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyWBFGQEFELMTRGM-UHFFFAOYSA-N
XLogP2.60
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-N-(2-ethyl-6-methylphenyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098263
N'-(2-ethyl-6-methylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945437
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108850692
6-N-(2,6-diethylphenyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098267
3-(N-acetyl-2-ethyl-6-methylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 113125538
N'-(2-ethyl-6-methylphenyl)-N-(2-methylpropyl)propanediamide
CID 108941644
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
6-N-(2,6-dimethylphenyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098258
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 112997001
N'-(4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)propanediamide
CID 108947690
4-N-(2-ethyl-6-methylphenyl)-6-methyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919628

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide?
The IUPAC name of N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide (CID 108947663) is N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide.
What is the SMILES notation for N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide?
The canonical SMILES for N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide is CCc1cccc(C)c1NC(=O)CC(=O)NCc1cccnc1.
What is the InChIKey of N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide?
The InChIKey is WBFGQEFELMTRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-3-15-8-4-6-13(2)18(15)21-17(23)10-16(22)20-12-14-7-5-9-19-11-14/h4-9,11H,3,10,12H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide?
N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide has a molecular weight of 311.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide is sourced from PubChem (CID 108947663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).