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

C22H27N3O3 — CID 39556788

IUPAC6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C22H27N3O3/c1-24(15-18-16-27-19-8-4-5-9-20(19)28-18)22(26)17-10-11-21(23-14-17)25-12-6-2-3-7-13-25/h4-5,8-11,14,18H,2-3,6-7,12-13,15-16H2,1H3/t18-/m0/s1
InChIKeyQEAANICREDFVPD-SFHVURJKSA-N
MW381.48 g/mol
LogP3.37
Rot. Bonds4

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

6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide (PubChem CID 39556788) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide
PubChem CID39556788
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C22H27N3O3/c1-24(15-18-16-27-19-8-4-5-9-20(19)28-18)22(26)17-10-11-21(23-14-17)25-12-6-2-3-7-13-25/h4-5,8-11,14,18H,2-3,6-7,12-13,15-16H2,1H3/t18-/m0/s1
InChIKeyQEAANICREDFVPD-SFHVURJKSA-N
XLogP3.37
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide
CID 95220189
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
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide
CID 95204163
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-(2,3-dimethylphenyl)-N-methylpyridine-3-carboxamide
CID 95202806
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 40791013
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
CID 42894511
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 9467149

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide (CID 39556788) is 6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide is CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide?
The InChIKey is QEAANICREDFVPD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-24(15-18-16-27-19-8-4-5-9-20(19)28-18)22(26)17-10-11-21(23-14-17)25-12-6-2-3-7-13-25/h4-5,8-11,14,18H,2-3,6-7,12-13,15-16H2,1H3/t18-/m0/s1.
What are the key properties of 6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide?
6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 39556788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).