6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide

C21H18ClN3O3 — CID 109157436

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(NCc3ccc4c(c3)OCO4)nc2)cc1Cl
InChIInChI=1S/C21H18ClN3O3/c1-13-2-5-16(9-17(13)22)25-21(26)15-4-7-20(24-11-15)23-10-14-3-6-18-19(8-14)28-12-27-18/h2-9,11H,10,12H2,1H3,(H,23,24)(H,25,26)
InChIKeySEFCOLFBUDTWFK-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.64
Rot. Bonds5

About 6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide

6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide (PubChem CID 109157436) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide
PubChem CID109157436
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(NCc3ccc4c(c3)OCO4)nc2)cc1Cl
InChIInChI=1S/C21H18ClN3O3/c1-13-2-5-16(9-17(13)22)25-21(26)15-4-7-20(24-11-15)23-10-14-3-6-18-19(8-14)28-12-27-18/h2-9,11H,10,12H2,1H3,(H,23,24)(H,25,26)
InChIKeySEFCOLFBUDTWFK-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-6-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carboxamide
CID 109157444
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
N-(3-chloro-4-methylphenyl)-6-(ethylamino)pyridine-3-carboxamide
CID 62184769
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-dimethylphenyl)pyridine-4-carboxamide
CID 109171451
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 109156766
N-(1,3-benzodioxol-5-yl)-6-(5-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109163587
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide
CID 109171471
N-(1,3-benzodioxol-5-yl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109158270
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide
CID 109171482
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109156686
N-(1,3-benzodioxol-5-yl)-6-(2,5-dimethylanilino)pyridine-3-carboxamide
CID 109162602
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide (CID 109157436) is 6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(NCc3ccc4c(c3)OCO4)nc2)cc1Cl.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide?
The InChIKey is SEFCOLFBUDTWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-2-5-16(9-17(13)22)25-21(26)15-4-7-20(24-11-15)23-10-14-3-6-18-19(8-14)28-12-27-18/h2-9,11H,10,12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 109157436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).