3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide

C26H27N3O4 — CID 67523296

IUPAC3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCc1ccc(-c2cc(OCC(O)CO)cc(C(=O)NCCc3ccc(C)nc3)c2)c(C#N)c1
InChIInChI=1S/C26H27N3O4/c1-17-3-6-25(22(9-17)13-27)20-10-21(12-24(11-20)33-16-23(31)15-30)26(32)28-8-7-19-5-4-18(2)29-14-19/h3-6,9-12,14,23,30-31H,7-8,15-16H2,1-2H3,(H,28,32)
InChIKeyDFTYGVAYHGSGLL-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.94
Rot. Bonds9

About 3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide

3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide (PubChem CID 67523296) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide
PubChem CID67523296
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCc1ccc(-c2cc(OCC(O)CO)cc(C(=O)NCCc3ccc(C)nc3)c2)c(C#N)c1
InChIInChI=1S/C26H27N3O4/c1-17-3-6-25(22(9-17)13-27)20-10-21(12-24(11-20)33-16-23(31)15-30)26(32)28-8-7-19-5-4-18(2)29-14-19/h3-6,9-12,14,23,30-31H,7-8,15-16H2,1-2H3,(H,28,32)
InChIKeyDFTYGVAYHGSGLL-UHFFFAOYSA-N
XLogP2.94
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide (CID 67523296) is 3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide is Cc1ccc(-c2cc(OCC(O)CO)cc(C(=O)NCCc3ccc(C)nc3)c2)c(C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide?
The InChIKey is DFTYGVAYHGSGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17-3-6-25(22(9-17)13-27)20-10-21(12-24(11-20)33-16-23(31)15-30)26(32)28-8-7-19-5-4-18(2)29-14-19/h3-6,9-12,14,23,30-31H,7-8,15-16H2,1-2H3,(H,28,32).
What are the key properties of 3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide?
3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-5-(2,3-dihydroxypropoxy)-N-[2-(6-methyl-3-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 67523296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).