6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide

C18H21N3O3 — CID 133385493

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1ccc(NCc2cccc3c2OCCCO3)nc1
InChIInChI=1S/C18H21N3O3/c1-2-19-18(22)14-7-8-16(21-12-14)20-11-13-5-3-6-15-17(13)24-10-4-9-23-15/h3,5-8,12H,2,4,9-11H2,1H3,(H,19,22)(H,20,21)
InChIKeyDRWXVMXFKDEGRF-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.60
Rot. Bonds5

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide

6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide (PubChem CID 133385493) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide
PubChem CID133385493
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1ccc(NCc2cccc3c2OCCCO3)nc1
InChIInChI=1S/C18H21N3O3/c1-2-19-18(22)14-7-8-16(21-12-14)20-11-13-5-3-6-15-17(13)24-10-4-9-23-15/h3,5-8,12H,2,4,9-11H2,1H3,(H,19,22)(H,20,21)
InChIKeyDRWXVMXFKDEGRF-UHFFFAOYSA-N
XLogP2.60
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine
CID 133385570
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 133385479
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid
CID 122054456
N-ethyl-6-[(1-ethylcyclopropyl)methylamino]pyridine-3-carboxamide
CID 133338368
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyrazine-2-carboxamide
CID 133385526
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine
CID 133385646
N-ethyl-6-hydrazinylpyridine-3-carboxamide
CID 20734038
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-hydroxy-4-nitrobenzamide
CID 122136614
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine
CID 107234461
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
6-[(2-methoxyphenyl)methylamino]-N-propylpyridine-3-carboxamide
CID 109151240
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-methyl-3-nitrobenzamide
CID 133385585

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide (CID 133385493) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide is CCNC(=O)c1ccc(NCc2cccc3c2OCCCO3)nc1.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide?
The InChIKey is DRWXVMXFKDEGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-19-18(22)14-7-8-16(21-12-14)20-11-13-5-3-6-15-17(13)24-10-4-9-23-15/h3,5-8,12H,2,4,9-11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide?
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 133385493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).