3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide

C29H28N2O2 — CID 143959958

IUPAC3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccc(CO)cc3)c2)cc1
InChIInChI=1S/C29H28N2O2/c1-3-21-6-10-24(11-7-21)26-14-27(25-12-8-22(19-32)9-13-25)16-28(15-26)29(33)31-18-23-5-4-20(2)30-17-23/h4-17,32H,3,18-19H2,1-2H3,(H,31,33)
InChIKeySFDLUASFQGQNPY-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.71
Rot. Bonds7

About 3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide

3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide (PubChem CID 143959958) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
PubChem CID143959958
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccc(CO)cc3)c2)cc1
InChIInChI=1S/C29H28N2O2/c1-3-21-6-10-24(11-7-21)26-14-27(25-12-8-22(19-32)9-13-25)16-28(15-26)29(33)31-18-23-5-4-20(2)30-17-23/h4-17,32H,3,18-19H2,1-2H3,(H,31,33)
InChIKeySFDLUASFQGQNPY-UHFFFAOYSA-N
XLogP5.71
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-N,3-N-dimethyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,3-dicarboxamide
CID 58188040
3-(2-cyanophenyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide
CID 161025112
3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-pyridin-4-ylbenzamide
CID 45136907
methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium
CID 91550432
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 45137948
3-(4-hydroxyoxolan-3-yl)oxy-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143859768
2-(ethylamino)-N-[(6-methyl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 62990051
N-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpyridine-4-carboxamide
CID 77087853
3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 45137636
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58187998
N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide
CID 162182246
3-(3-hydroxypyrrolidine-1-carbonyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 67053761

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide (CID 143959958) is 3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide is CCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(-c3ccc(CO)cc3)c2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The InChIKey is SFDLUASFQGQNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-3-21-6-10-24(11-7-21)26-14-27(25-12-8-22(19-32)9-13-25)16-28(15-26)29(33)31-18-23-5-4-20(2)30-17-23/h4-17,32H,3,18-19H2,1-2H3,(H,31,33).
What are the key properties of 3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide has a molecular weight of 436.56 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 143959958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).