4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide

C24H20N4O3 — CID 68644479

IUPAC4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
SMILESCc1ncc(CNC(=O)c2ccc(C#N)cc2)c(CO)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C24H20N4O3/c1-16-23(31-15-19-4-2-17(10-25)3-5-19)22(14-29)21(12-27-16)13-28-24(30)20-8-6-18(11-26)7-9-20/h2-9,12,29H,13-15H2,1H3,(H,28,30)
InChIKeyJINUVRYPFWMPFL-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.13
Rot. Bonds7

About 4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide

4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide (PubChem CID 68644479) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
PubChem CID68644479
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
SMILESCc1ncc(CNC(=O)c2ccc(C#N)cc2)c(CO)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C24H20N4O3/c1-16-23(31-15-19-4-2-17(10-25)3-5-19)22(14-29)21(12-27-16)13-28-24(30)20-8-6-18(11-26)7-9-20/h2-9,12,29H,13-15H2,1H3,(H,28,30)
InChIKeyJINUVRYPFWMPFL-UHFFFAOYSA-N
XLogP3.13
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 68644152
[4-(hydroxymethyl)-6-methyl-5-phenylmethoxy-3-pyridinyl]methanol
CID 820399
4-cyano-N-[(2,5-dimethylfuran-3-yl)methyl]benzamide
CID 90536031
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
CID 58899110
4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide
CID 143220256
4-cyano-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 53184855
[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile
CID 162236564
N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide
CID 69463831
4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;ethane
CID 143220255
ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate
CID 58636743
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
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide (CID 68644479) is 4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide is Cc1ncc(CNC(=O)c2ccc(C#N)cc2)c(CO)c1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide?
The InChIKey is JINUVRYPFWMPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-16-23(31-15-19-4-2-17(10-25)3-5-19)22(14-29)21(12-27-16)13-28-24(30)20-8-6-18(11-26)7-9-20/h2-9,12,29H,13-15H2,1H3,(H,28,30).
What are the key properties of 4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide?
4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide has a molecular weight of 412.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 68644479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).