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

C22H21N3O3 — CID 109210757

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide
SMILESCC(Nc1ccnc(C(=O)NCc2ccc3c(c2)OCO3)c1)c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-15(17-5-3-2-4-6-17)25-18-9-10-23-19(12-18)22(26)24-13-16-7-8-20-21(11-16)28-14-27-20/h2-12,15H,13-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyQFJZQWFGIZZKIH-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.91
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide (PubChem CID 109210757) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide
PubChem CID109210757
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide
SMILESCC(Nc1ccnc(C(=O)NCc2ccc3c(c2)OCO3)c1)c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-15(17-5-3-2-4-6-17)25-18-9-10-23-19(12-18)22(26)24-13-16-7-8-20-21(11-16)28-14-27-20/h2-12,15H,13-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyQFJZQWFGIZZKIH-UHFFFAOYSA-N
XLogP3.91
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109327998
N-[(2-chlorophenyl)methyl]-4-(1-phenylethylamino)pyridine-2-carboxamide
CID 109210753
N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-chlorophenyl)methylamino]pyridine-2-carboxamide
CID 109211697
N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109212344
N-(1,3-benzodioxol-5-ylmethyl)-4-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 109211009
4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109212418
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(2-fluorophenyl)ethylamino]pyridine-2-carboxamide
CID 109212347
2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304850
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide
CID 109212408
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338668
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109086966

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide (CID 109210757) is N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide is CC(Nc1ccnc(C(=O)NCc2ccc3c(c2)OCO3)c1)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide?
The InChIKey is QFJZQWFGIZZKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15(17-5-3-2-4-6-17)25-18-9-10-23-19(12-18)22(26)24-13-16-7-8-20-21(11-16)28-14-27-20/h2-12,15H,13-14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.91, 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)-4-(1-phenylethylamino)pyridine-2-carboxamide is sourced from PubChem (CID 109210757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).