4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile

C23H20N4O2 — CID 68644152

IUPAC4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
SMILESCc1ncc(CO)c(CNc2ccc(C#N)cc2)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C23H20N4O2/c1-16-23(29-15-19-4-2-17(10-24)3-5-19)22(20(14-28)12-26-16)13-27-21-8-6-18(11-25)7-9-21/h2-9,12,27-28H,13-15H2,1H3
InChIKeyFYEFYOVWYGQGOV-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.82
Rot. Bonds7

About 4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile

4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 68644152) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
PubChem CID68644152
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
SMILESCc1ncc(CO)c(CNc2ccc(C#N)cc2)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C23H20N4O2/c1-16-23(29-15-19-4-2-17(10-24)3-5-19)22(20(14-28)12-26-16)13-27-21-8-6-18(11-25)7-9-21/h2-9,12,27-28H,13-15H2,1H3
InChIKeyFYEFYOVWYGQGOV-UHFFFAOYSA-N
XLogP3.82
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile with MolForge

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Related Compounds

N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide
CID 69463831
4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 68644479
3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 58636772
[4-(hydroxymethyl)-6-methyl-5-phenylmethoxy-3-pyridinyl]methanol
CID 820399
[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile
CID 162236564
4-[(6-methyl-5-phenylmethoxy-3-pyridinyl)methylamino]benzonitrile
CID 143226328
4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
CID 158846449
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 86792690
ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate
CID 58636743
4-[[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]methyl]benzonitrile
CID 109379854
tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-1-oxidopyridin-1-ium-3-yl]methyl]carbamate;tert-butyl N-(4-cyanophenyl)-N-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methyl]carbamate
CID 160537474

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile (CID 68644152) is 4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile is Cc1ncc(CO)c(CNc2ccc(C#N)cc2)c1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is FYEFYOVWYGQGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-16-23(29-15-19-4-2-17(10-24)3-5-19)22(20(14-28)12-26-16)13-27-21-8-6-18(11-25)7-9-21/h2-9,12,27-28H,13-15H2,1H3.
What are the key properties of 4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile?
4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 384.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 68644152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).