2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile

C20H24N3O+ — CID 4743639

IUPAC2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)[nH+]c3c2CCCCCC3)cc1
InChIInChI=1S/C20H23N3O/c1-2-24-15-11-9-14(10-12-15)19-16-7-5-3-4-6-8-18(16)23-20(22)17(19)13-21/h9-12H,2-8H2,1H3,(H2,22,23)/p+1
InChIKeyWCKDXLCVMCFDHX-UHFFFAOYSA-O
MW322.43 g/mol
LogP3.68
Rot. Bonds3

About 2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile

2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile (PubChem CID 4743639) has the molecular formula C20H24N3O+ and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
PubChem CID4743639
Molecular FormulaC20H24N3O+
Molecular Weight322.43 g/mol
Exact Mass322.19
IUPAC Name2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)[nH+]c3c2CCCCCC3)cc1
InChIInChI=1S/C20H23N3O/c1-2-24-15-11-9-14(10-12-15)19-16-7-5-3-4-6-8-18(16)23-20(22)17(19)13-21/h9-12H,2-8H2,1H3,(H2,22,23)/p+1
InChIKeyWCKDXLCVMCFDHX-UHFFFAOYSA-O
XLogP3.68
TPSA73.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 7395737
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium-3-carbonitrile
CID 6920533
2-amino-4-(4-ethoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636159
2-amino-4-(4-bromo-5-ethylthiophen-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile
CID 4752778
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 783110
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 4739442
2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 27209471
2-amino-4-(4-ethylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636171
2-amino-6-(4-bromophenyl)-4-(4-ethoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3341395
4-(4-ethoxyphenyl)-1,5-dimethyl-2-oxopyridine-3-carbonitrile
CID 82123363
2-amino-6-tert-butyl-4-(4-nitrophenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 4749054
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 679342

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile (CID 4743639) is 2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile is CCOc1ccc(-c2c(C#N)c(N)[nH+]c3c2CCCCCC3)cc1.
What is the InChIKey of 2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile?
The InChIKey is WCKDXLCVMCFDHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O/c1-2-24-15-11-9-14(10-12-15)19-16-7-5-3-4-6-8-18(16)23-20(22)17(19)13-21/h9-12H,2-8H2,1H3,(H2,22,23)/p+1.
What are the key properties of 2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile?
2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile has a molecular weight of 322.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-ethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 4743639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).