3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride

C15H20ClN2O2- — CID 21178910

IUPAC3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride
SMILESCOc1ccc(C2(O)CN=C3CCCCCN32)cc1.[Cl-]
InChIInChI=1S/C15H20N2O2.ClH/c1-19-13-8-6-12(7-9-13)15(18)11-16-14-5-3-2-4-10-17(14)15;/h6-9,18H,2-5,10-11H2,1H3;1H/p-1
InChIKeyYCIDRHZJNCKUSI-UHFFFAOYSA-M
MW295.79 g/mol
LogP-0.87
Rot. Bonds2

About 3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride

3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride (PubChem CID 21178910) has the molecular formula C15H20ClN2O2- and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride
PubChem CID21178910
Molecular FormulaC15H20ClN2O2-
Molecular Weight295.79 g/mol
Exact Mass295.12
IUPAC Name3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride
SMILESCOc1ccc(C2(O)CN=C3CCCCCN32)cc1.[Cl-]
InChIInChI=1S/C15H20N2O2.ClH/c1-19-13-8-6-12(7-9-13)15(18)11-16-14-5-3-2-4-10-17(14)15;/h6-9,18H,2-5,10-11H2,1H3;1H/p-1
InChIKeyYCIDRHZJNCKUSI-UHFFFAOYSA-M
XLogP-0.87
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride?
The IUPAC name of 3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride (CID 21178910) is 3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride.
What is the SMILES notation for 3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride?
The canonical SMILES for 3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride is COc1ccc(C2(O)CN=C3CCCCCN32)cc1.[Cl-].
What is the InChIKey of 3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride?
The InChIKey is YCIDRHZJNCKUSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20N2O2.ClH/c1-19-13-8-6-12(7-9-13)15(18)11-16-14-5-3-2-4-10-17(14)15;/h6-9,18H,2-5,10-11H2,1H3;1H/p-1.
What are the key properties of 3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride?
3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride has a molecular weight of 295.79 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-3-ol chloride is sourced from PubChem (CID 21178910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).