1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide

C20H19N4O2+ — CID 3619062

IUPAC1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCc1cccnc1)c1cccc(C(=O)NCc2ccc[nH+]c2)c1
InChIInChI=1S/C20H18N4O2/c25-19(23-13-15-4-2-8-21-11-15)17-6-1-7-18(10-17)20(26)24-14-16-5-3-9-22-12-16/h1-12H,13-14H2,(H,23,25)(H,24,26)/p+1
InChIKeyIIVCXQRFIACDDS-UHFFFAOYSA-O
MW347.40 g/mol
LogP1.76
Rot. Bonds6

About 1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide

1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide (PubChem CID 3619062) has the molecular formula C20H19N4O2+ and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
PubChem CID3619062
Molecular FormulaC20H19N4O2+
Molecular Weight347.40 g/mol
Exact Mass347.15
IUPAC Name1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCc1cccnc1)c1cccc(C(=O)NCc2ccc[nH+]c2)c1
InChIInChI=1S/C20H18N4O2/c25-19(23-13-15-4-2-8-21-11-15)17-6-1-7-18(10-17)20(26)24-14-16-5-3-9-22-12-16/h1-12H,13-14H2,(H,23,25)(H,24,26)/p+1
InChIKeyIIVCXQRFIACDDS-UHFFFAOYSA-O
XLogP1.76
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
1-N-(3-phenylpropyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055074
3-fluoro-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 20787057
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
3-methoxy-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 4196663
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
3-(2-phenoxyethoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199628
N-benzylpyridine-3-carboxamide chloride
CID 21204170
3-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 4552071
3-N-(4-acetylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055137
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
1-N-[2-(2-methoxyphenyl)ethyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055063

Frequently Asked Questions

What is the IUPAC name of 1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide (CID 3619062) is 1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide is O=C(NCc1cccnc1)c1cccc(C(=O)NCc2ccc[nH+]c2)c1.
What is the InChIKey of 1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide?
The InChIKey is IIVCXQRFIACDDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N4O2/c25-19(23-13-15-4-2-8-21-11-15)17-6-1-7-18(10-17)20(26)24-14-16-5-3-9-22-12-16/h1-12H,13-14H2,(H,23,25)(H,24,26)/p+1.
What are the key properties of 1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide?
1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide has a molecular weight of 347.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(pyridin-1-ium-3-ylmethyl)-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 3619062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).