N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide

C21H18ClN3O3 — CID 109234618

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide
SMILESCc1cc(Cl)ccc1Nc1cncc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-6-16(22)3-4-18(13)25-17-8-15(10-23-11-17)21(26)24-9-14-2-5-19-20(7-14)28-12-27-19/h2-8,10-11,25H,9,12H2,1H3,(H,24,26)
InChIKeyHXHFDFLUEJSLQY-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.45
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide (PubChem CID 109234618) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide
PubChem CID109234618
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide
SMILESCc1cc(Cl)ccc1Nc1cncc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-6-16(22)3-4-18(13)25-17-8-15(10-23-11-17)21(26)24-9-14-2-5-19-20(7-14)28-12-27-19/h2-8,10-11,25H,9,12H2,1H3,(H,24,26)
InChIKeyHXHFDFLUEJSLQY-UHFFFAOYSA-N
XLogP4.45
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylanilino)pyridine-3-carboxamide
CID 109234600
5-(1,3-benzodioxol-5-ylamino)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109234631
5-(4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109244837
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109306658
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109234623
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(3-methylphenyl)pyridine-3,5-dicarboxamide
CID 109105833
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide
CID 109234637
5-(4-chloro-2-methylanilino)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109227744
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide (CID 109234618) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide is Cc1cc(Cl)ccc1Nc1cncc(C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide?
The InChIKey is HXHFDFLUEJSLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-6-16(22)3-4-18(13)25-17-8-15(10-23-11-17)21(26)24-9-14-2-5-19-20(7-14)28-12-27-19/h2-8,10-11,25H,9,12H2,1H3,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 109234618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).