2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine

C15H17N3O3 — CID 115320330

IUPAC2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine
SMILESCOc1ccc(N)c(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C15H17N3O3/c1-19-14-6-4-11(16)15(18-14)17-10-3-5-12-13(9-10)21-8-2-7-20-12/h3-6,9H,2,7-8,16H2,1H3,(H,17,18)
InChIKeyXVNGVAFCOLDUJE-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.58
Rot. Bonds3

About 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine

2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine (PubChem CID 115320330) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine
PubChem CID115320330
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine
SMILESCOc1ccc(N)c(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C15H17N3O3/c1-19-14-6-4-11(16)15(18-14)17-10-3-5-12-13(9-10)21-8-2-7-20-12/h3-6,9H,2,7-8,16H2,1H3,(H,17,18)
InChIKeyXVNGVAFCOLDUJE-UHFFFAOYSA-N
XLogP2.58
TPSA78.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,3-benzodioxol-5-yl)-6-methoxypyridine-2,3-diamine
CID 115320313
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine
CID 103077918
5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxylic acid
CID 114405280
2-N-[3-(dimethylamino)phenyl]-6-methoxypyridine-2,3-diamine
CID 115376043
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
CID 63076938
6-methoxy-2-N-quinolin-6-ylpyridine-2,3-diamine
CID 115320727
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine
CID 62857159
2-N-(2,5-dimethoxyphenyl)-6-methoxypyridine-2,3-diamine
CID 115320342
6-methoxy-2-N-methylpyridine-2,3-diamine;hydrochloride
CID 22731600
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
CID 106889855
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 19146563

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine?
The IUPAC name of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine (CID 115320330) is 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine.
What is the SMILES notation for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine?
The canonical SMILES for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine is COc1ccc(N)c(Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine?
The InChIKey is XVNGVAFCOLDUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-19-14-6-4-11(16)15(18-14)17-10-3-5-12-13(9-10)21-8-2-7-20-12/h3-6,9H,2,7-8,16H2,1H3,(H,17,18).
What are the key properties of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine?
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine has a molecular weight of 287.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine is sourced from PubChem (CID 115320330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).