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

C22H21N3O3 — CID 109169974

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide
SMILESCc1ccc(CNc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccn2)cc1
InChIInChI=1S/C22H21N3O3/c1-15-2-4-16(5-3-15)12-24-21-11-18(8-9-23-21)22(26)25-13-17-6-7-19-20(10-17)28-14-27-19/h2-11H,12-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyBSEPOMTUOPRQGS-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.66
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide (PubChem CID 109169974) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide
PubChem CID109169974
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide
SMILESCc1ccc(CNc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccn2)cc1
InChIInChI=1S/C22H21N3O3/c1-15-2-4-16(5-3-15)12-24-21-11-18(8-9-23-21)22(26)25-13-17-6-7-19-20(10-17)28-14-27-19/h2-11H,12-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyBSEPOMTUOPRQGS-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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]pyrimidine-5-carboxamide
CID 109256217
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutylamino)pyridine-4-carboxamide
CID 109171367
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170790
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide
CID 109171482
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-dimethylphenyl)pyridine-4-carboxamide
CID 109171451
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methylphenyl)methyl]pyridazine-3-carboxamide
CID 109118589
2-(1,3-benzodioxol-5-ylmethylamino)-N,N-dipropylpyridine-4-carboxamide
CID 109171441
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
CID 109171410
2-(1,3-benzodioxol-5-ylmethylamino)-N-methyl-N-phenylpyridine-4-carboxamide
CID 109171446
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109171474
2-(methylamino)-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 62166427

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide (CID 109169974) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide is Cc1ccc(CNc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccn2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide?
The InChIKey is BSEPOMTUOPRQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15-2-4-16(5-3-15)12-24-21-11-18(8-9-23-21)22(26)25-13-17-6-7-19-20(10-17)28-14-27-19/h2-11H,12-14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.66, 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-[(4-methylphenyl)methylamino]pyridine-4-carboxamide is sourced from PubChem (CID 109169974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).