N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide

C21H18ClN3O3 — CID 109157029

IUPACN-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc(Nc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C21H18ClN3O3/c22-16-4-1-14(2-5-16)12-24-21(26)15-3-8-20(23-13-15)25-17-6-7-18-19(11-17)28-10-9-27-18/h1-8,11,13H,9-10,12H2,(H,23,25)(H,24,26)
InChIKeyMNWJWXOPGCQARM-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.18
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide (PubChem CID 109157029) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
PubChem CID109157029
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC NameN-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc(Nc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C21H18ClN3O3/c22-16-4-1-14(2-5-16)12-24-21(26)15-3-8-20(23-13-15)25-17-6-7-18-19(11-17)28-10-9-27-18/h1-8,11,13H,9-10,12H2,(H,23,25)(H,24,26)
InChIKeyMNWJWXOPGCQARM-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 109158733
N-(3-chloro-4-fluorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163738
6-(4-chloroanilino)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 109156061
N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163651
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109157207
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109154509
N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109164809
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 1432044
6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide
CID 135186822
N-[(4-chlorophenyl)methyl]-6-(4-ethoxyanilino)pyridine-3-carboxamide
CID 109157012
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxylate
CID 31535174
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-fluoroanilino)pyridine-3-carboxamide
CID 109163283

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide (CID 109157029) is N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1ccc(Nc2ccc3c(c2)OCCO3)nc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
The InChIKey is MNWJWXOPGCQARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-16-4-1-14(2-5-16)12-24-21(26)15-3-8-20(23-13-15)25-17-6-7-18-19(11-17)28-10-9-27-18/h1-8,11,13H,9-10,12H2,(H,23,25)(H,24,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 109157029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).