2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide

C18H20N4O — CID 110444952

IUPAC2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide
SMILESCN(C)Cc1ccc(C(NC(=O)CC#N)c2ccncc2)cc1
InChIInChI=1S/C18H20N4O/c1-22(2)13-14-3-5-15(6-4-14)18(21-17(23)7-10-19)16-8-11-20-12-9-16/h3-6,8-9,11-12,18H,7,13H2,1-2H3,(H,21,23)
InChIKeyYISLLPQNDKAMBC-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.26
Rot. Bonds6

About 2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide

2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide (PubChem CID 110444952) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide
PubChem CID110444952
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide
SMILESCN(C)Cc1ccc(C(NC(=O)CC#N)c2ccncc2)cc1
InChIInChI=1S/C18H20N4O/c1-22(2)13-14-3-5-15(6-4-14)18(21-17(23)7-10-19)16-8-11-20-12-9-16/h3-6,8-9,11-12,18H,7,13H2,1-2H3,(H,21,23)
InChIKeyYISLLPQNDKAMBC-UHFFFAOYSA-N
XLogP2.26
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide?
The IUPAC name of 2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide (CID 110444952) is 2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide?
The canonical SMILES for 2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide is CN(C)Cc1ccc(C(NC(=O)CC#N)c2ccncc2)cc1.
What is the InChIKey of 2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide?
The InChIKey is YISLLPQNDKAMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-22(2)13-14-3-5-15(6-4-14)18(21-17(23)7-10-19)16-8-11-20-12-9-16/h3-6,8-9,11-12,18H,7,13H2,1-2H3,(H,21,23).
What are the key properties of 2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide?
2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide has a molecular weight of 308.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[4-[(dimethylamino)methyl]phenyl]-pyridin-4-ylmethyl]acetamide is sourced from PubChem (CID 110444952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).