N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide

C17H19N3O3 — CID 5237831

IUPACN-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)Nc2cccnc2)cc1
InChIInChI=1S/C17H19N3O3/c1-23-15-6-4-13(5-7-15)11-19-16(21)8-9-17(22)20-14-3-2-10-18-12-14/h2-7,10,12H,8-9,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyWAEGNAIRQXWTLT-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.13
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide

N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide (PubChem CID 5237831) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide
PubChem CID5237831
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)Nc2cccnc2)cc1
InChIInChI=1S/C17H19N3O3/c1-23-15-6-4-13(5-7-15)11-19-16(21)8-9-17(22)20-14-3-2-10-18-12-14/h2-7,10,12H,8-9,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyWAEGNAIRQXWTLT-UHFFFAOYSA-N
XLogP2.13
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide (CID 5237831) is N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide is COc1ccc(CNC(=O)CCC(=O)Nc2cccnc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide?
The InChIKey is WAEGNAIRQXWTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-23-15-6-4-13(5-7-15)11-19-16(21)8-9-17(22)20-14-3-2-10-18-12-14/h2-7,10,12H,8-9,11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide?
N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide has a molecular weight of 313.36 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N'-pyridin-3-ylbutanediamide is sourced from PubChem (CID 5237831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).