N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide

C21H18ClN3O3 — CID 109157502

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide
SMILESCc1c(Cl)cccc1Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C21H18ClN3O3/c1-13-16(22)3-2-4-17(13)25-20-8-6-15(11-23-20)21(26)24-10-14-5-7-18-19(9-14)28-12-27-18/h2-9,11H,10,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyACBHBFMPRYEQFC-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.45
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide (PubChem CID 109157502) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide
PubChem CID109157502
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide
SMILESCc1c(Cl)cccc1Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C21H18ClN3O3/c1-13-16(22)3-2-4-17(13)25-20-8-6-15(11-23-20)21(26)24-10-14-5-7-18-19(9-14)28-12-27-18/h2-9,11H,10,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyACBHBFMPRYEQFC-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)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide
CID 109258224
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide
CID 109157521
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 109156766
6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109163546
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylbutylamino)pyridine-3-carboxamide
CID 109157472
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109157463
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chloroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370568
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109156686
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)pyridine-3-carboxamide
CID 109155289

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide (CID 109157502) is N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide is Cc1c(Cl)cccc1Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide?
The InChIKey is ACBHBFMPRYEQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-16(22)3-2-4-17(13)25-20-8-6-15(11-23-20)21(26)24-10-14-5-7-18-19(9-14)28-12-27-18/h2-9,11H,10,12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-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)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 109157502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).