N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide

C21H19N3O3 — CID 95204163

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-c2cccnc2)nc1
InChIInChI=1S/C21H19N3O3/c1-24(13-17-14-26-19-6-2-3-7-20(19)27-17)21(25)16-8-9-18(23-12-16)15-5-4-10-22-11-15/h2-12,17H,13-14H2,1H3/t17-/m0/s1
InChIKeyZYTIHQILASVBSR-KRWDZBQOSA-N
MW361.40 g/mol
LogP3.06
Rot. Bonds4

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 95204163) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide
PubChem CID95204163
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-c2cccnc2)nc1
InChIInChI=1S/C21H19N3O3/c1-24(13-17-14-26-19-6-2-3-7-20(19)27-17)21(25)16-8-9-18(23-12-16)15-5-4-10-22-11-15/h2-12,17H,13-14H2,1H3/t17-/m0/s1
InChIKeyZYTIHQILASVBSR-KRWDZBQOSA-N
XLogP3.06
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide
CID 95220189
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-(2,3-dimethylphenyl)-N-methylpyridine-3-carboxamide
CID 95202806
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-imidazol-1-yl-N-methylpyridine-3-carboxamide
CID 31985384
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-imidazol-1-yl-N-methylpyridine-3-carboxamide
CID 47021778
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-[2-hydroxyethyl(methyl)amino]-N-methylpyridine-3-carboxamide
CID 56746018
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[2-hydroxyethyl(methyl)amino]-N-methylpyridine-3-carboxamide
CID 95209495
6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide
CID 39556788
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-2-carboxamide
CID 124968367
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 110090655
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
4-(difluoromethoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 31975786

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide (CID 95204163) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide is CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-c2cccnc2)nc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide?
The InChIKey is ZYTIHQILASVBSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-24(13-17-14-26-19-6-2-3-7-20(19)27-17)21(25)16-8-9-18(23-12-16)15-5-4-10-22-11-15/h2-12,17H,13-14H2,1H3/t17-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 95204163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).