N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide

C21H18ClN3O3 — CID 109170790

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccnc(NCc2ccccc2Cl)c1
InChIInChI=1S/C21H18ClN3O3/c22-17-4-2-1-3-16(17)12-24-20-10-15(7-8-23-20)21(26)25-11-14-5-6-18-19(9-14)28-13-27-18/h1-10H,11-13H2,(H,23,24)(H,25,26)
InChIKeyHMKMFFFEIATHRV-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.01
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide (PubChem CID 109170790) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
PubChem CID109170790
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccnc(NCc2ccccc2Cl)c1
InChIInChI=1S/C21H18ClN3O3/c22-17-4-2-1-3-16(17)12-24-20-10-15(7-8-23-20)21(26)25-11-14-5-6-18-19(9-14)28-13-27-18/h1-10H,11-13H2,(H,23,24)(H,25,26)
InChIKeyHMKMFFFEIATHRV-UHFFFAOYSA-N
XLogP4.01
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 109156766
N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170717
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109171426
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide
CID 109169974
N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-chlorophenyl)methylamino]pyridine-2-carboxamide
CID 109211697
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridazine-3-carboxamide
CID 109119641
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutylamino)pyridine-4-carboxamide
CID 109171367
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide
CID 109171482
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide
CID 109171416
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide
CID 109171471
2-(1,3-benzodioxol-5-ylmethylamino)-N-methyl-N-phenylpyridine-4-carboxamide
CID 109171446

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide (CID 109170790) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccnc(NCc2ccccc2Cl)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide?
The InChIKey is HMKMFFFEIATHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-17-4-2-1-3-16(17)12-24-20-10-15(7-8-23-20)21(26)25-11-14-5-6-18-19(9-14)28-13-27-18/h1-10H,11-13H2,(H,23,24)(H,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 4.01, 6 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)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide is sourced from PubChem (CID 109170790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).