3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine

C22H24N2O — CID 174527684

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine
SMILES[H]/N=C(\C)C(Cc1ccccc1OC)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C22H24N2O/c1-15(23)19(13-17-7-3-4-11-21(17)25-2)20-14-24-12-6-9-16-8-5-10-18(20)22(16)24/h3-5,7-8,10-11,14,19,23H,6,9,12-13H2,1-2H3/b23-15+
InChIKeyTWIXHXAGQYBEOD-HZHRSRAPSA-N
MW332.45 g/mol
LogP4.96
Rot. Bonds5

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine (PubChem CID 174527684) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine
PubChem CID174527684
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine
SMILES[H]/N=C(\C)C(Cc1ccccc1OC)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C22H24N2O/c1-15(23)19(13-17-7-3-4-11-21(17)25-2)20-14-24-12-6-9-16-8-5-10-18(20)22(16)24/h3-5,7-8,10-11,14,19,23H,6,9,12-13H2,1-2H3/b23-15+
InChIKeyTWIXHXAGQYBEOD-HZHRSRAPSA-N
XLogP4.96
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-chloro-4-fluorophenyl)butan-2-imine
CID 174527678
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-2-amine
CID 116983721
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate
CID 174389343
methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate
CID 118520349
dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate
CID 59470965
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2,5-dimethoxyphenyl)-1H-pyrrole-2,5-diol
CID 91608355
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one
CID 58329544
3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one
CID 96801563
N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]acetamide
CID 16743294
4-hydroxy-N-[(2-methoxyphenyl)methyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54685322
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)-1H-pyrrole-2,5-diol
CID 91506876
N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcyclopropanecarboximidamide
CID 65486598

Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine (CID 174527684) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine is [H]/N=C(\C)C(Cc1ccccc1OC)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine?
The InChIKey is TWIXHXAGQYBEOD-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H24N2O/c1-15(23)19(13-17-7-3-4-11-21(17)25-2)20-14-24-12-6-9-16-8-5-10-18(20)22(16)24/h3-5,7-8,10-11,14,19,23H,6,9,12-13H2,1-2H3/b23-15+.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine has a molecular weight of 332.45 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(2-methoxyphenyl)butan-2-imine is sourced from PubChem (CID 174527684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).