4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine

C13H15ClN4O2 — CID 62483384

IUPAC4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine
SMILESCc1nc(-c2cc(Cl)c3c(c2)OCCCO3)c(N)n1N
InChIInChI=1S/C13H15ClN4O2/c1-7-17-11(13(15)18(7)16)8-5-9(14)12-10(6-8)19-3-2-4-20-12/h5-6H,2-4,15-16H2,1H3
InChIKeyUJUDXAWDPOIAAX-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.97
Rot. Bonds1

About 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine

4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine (PubChem CID 62483384) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine.

Molecular Properties

Compound Name4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine
PubChem CID62483384
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine
SMILESCc1nc(-c2cc(Cl)c3c(c2)OCCCO3)c(N)n1N
InChIInChI=1S/C13H15ClN4O2/c1-7-17-11(13(15)18(7)16)8-5-9(14)12-10(6-8)19-3-2-4-20-12/h5-6H,2-4,15-16H2,1H3
InChIKeyUJUDXAWDPOIAAX-UHFFFAOYSA-N
XLogP1.97
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine?
The IUPAC name of 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine (CID 62483384) is 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine.
What is the SMILES notation for 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine?
The canonical SMILES for 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine is Cc1nc(-c2cc(Cl)c3c(c2)OCCCO3)c(N)n1N.
What is the InChIKey of 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine?
The InChIKey is UJUDXAWDPOIAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-7-17-11(13(15)18(7)16)8-5-9(14)12-10(6-8)19-3-2-4-20-12/h5-6H,2-4,15-16H2,1H3.
What are the key properties of 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine?
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine has a molecular weight of 294.74 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine is sourced from PubChem (CID 62483384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).