4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine

C19H18N4O3 — CID 143498866

IUPAC4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncc(-c3ccc4c(c3)OCCCO4)o2)ccc1N
InChIInChI=1S/C19H18N4O3/c20-10-13-8-14(3-4-15(13)21)23-19-22-11-18(26-19)12-2-5-16-17(9-12)25-7-1-6-24-16/h2-5,8-11,20H,1,6-7,21H2,(H,22,23)/b20-10+
InChIKeyKTUQOJIXGGTVDX-KEBDBYFISA-N
MW350.38 g/mol
LogP3.83
Rot. Bonds4

About 4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine

4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine (PubChem CID 143498866) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine
PubChem CID143498866
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncc(-c3ccc4c(c3)OCCCO4)o2)ccc1N
InChIInChI=1S/C19H18N4O3/c20-10-13-8-14(3-4-15(13)21)23-19-22-11-18(26-19)12-2-5-16-17(9-12)25-7-1-6-24-16/h2-5,8-11,20H,1,6-7,21H2,(H,22,23)/b20-10+
InChIKeyKTUQOJIXGGTVDX-KEBDBYFISA-N
XLogP3.83
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 89344364
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4-N-[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]-2-methanimidoylbenzene-1,4-diamine
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CID 88581989
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine
CID 103077918
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CID 2746849
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-1,3-oxazole
CID 102314200
2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
CID 106889855
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine
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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine?
The IUPAC name of 4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine (CID 143498866) is 4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine is [H]/N=C/c1cc(Nc2ncc(-c3ccc4c(c3)OCCCO4)o2)ccc1N.
What is the InChIKey of 4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine?
The InChIKey is KTUQOJIXGGTVDX-KEBDBYFISA-N. The full InChI is InChI=1S/C19H18N4O3/c20-10-13-8-14(3-4-15(13)21)23-19-22-11-18(26-19)12-2-5-16-17(9-12)25-7-1-6-24-16/h2-5,8-11,20H,1,6-7,21H2,(H,22,23)/b20-10+.
What are the key properties of 4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine?
4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine has a molecular weight of 350.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine is sourced from PubChem (CID 143498866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).