(2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

C22H27N2O2+ — CID 981835

IUPAC(2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCCOc1ccc([C@@]2(O)C[N+]3=C(CCCCC3)N2c2ccccc2)cc1
InChIInChI=1S/C22H27N2O2/c1-2-26-20-14-12-18(13-15-20)22(25)17-23-16-8-4-7-11-21(23)24(22)19-9-5-3-6-10-19/h3,5-6,9-10,12-15,25H,2,4,7-8,11,16-17H2,1H3/q+1/t22-/m0/s1
InChIKeyYYPWDRNTNHDQPY-QFIPXVFZSA-N
MW351.47 g/mol
LogP3.74
Rot. Bonds4

About (2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

(2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 981835) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is (2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name(2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID981835
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name(2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCCOc1ccc([C@@]2(O)C[N+]3=C(CCCCC3)N2c2ccccc2)cc1
InChIInChI=1S/C22H27N2O2/c1-2-26-20-14-12-18(13-15-20)22(25)17-23-16-8-4-7-11-21(23)24(22)19-9-5-3-6-10-19/h3,5-6,9-10,12-15,25H,2,4,7-8,11,16-17H2,1H3/q+1/t22-/m0/s1
InChIKeyYYPWDRNTNHDQPY-QFIPXVFZSA-N
XLogP3.74
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4606782
2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3367896
(2R)-1-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 853520
2-(4-fluorophenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol bromide
CID 21176775
1-(4-methylphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4177665
1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4076863
(2R)-1-(4-chlorophenyl)-2-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 40630793
2-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 5098747
(2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 986977
2-(4-chlorophenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3770351
1-(2-methoxyphenyl)-2-(4-phenylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4550405
(2R)-2-(4-bromophenyl)-1-(2-methoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 25273713

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of (2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 981835) is (2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for (2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for (2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is CCOc1ccc([C@@]2(O)C[N+]3=C(CCCCC3)N2c2ccccc2)cc1.
What is the InChIKey of (2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is YYPWDRNTNHDQPY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27N2O2/c1-2-26-20-14-12-18(13-15-20)22(25)17-23-16-8-4-7-11-21(23)24(22)19-9-5-3-6-10-19/h3,5-6,9-10,12-15,25H,2,4,7-8,11,16-17H2,1H3/q+1/t22-/m0/s1.
What are the key properties of (2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
(2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 351.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 981835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).