8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H18N4O — CID 156851165

IUPAC8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES[H]/N=C(\C)c1cc(OC2CCCc3cc(C#N)cnc32)ccc1N
InChIInChI=1S/C18H18N4O/c1-11(20)15-8-14(5-6-16(15)21)23-17-4-2-3-13-7-12(9-19)10-22-18(13)17/h5-8,10,17,20H,2-4,21H2,1H3/b20-11+
InChIKeyUWZCCPMBUUXTMB-RGVLZGJSSA-N
MW306.37 g/mol
LogP3.38
Rot. Bonds3

About 8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 156851165) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID156851165
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES[H]/N=C(\C)c1cc(OC2CCCc3cc(C#N)cnc32)ccc1N
InChIInChI=1S/C18H18N4O/c1-11(20)15-8-14(5-6-16(15)21)23-17-4-2-3-13-7-12(9-19)10-22-18(13)17/h5-8,10,17,20H,2-4,21H2,1H3/b20-11+
InChIKeyUWZCCPMBUUXTMB-RGVLZGJSSA-N
XLogP3.38
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 156851165) is 8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is [H]/N=C(\C)c1cc(OC2CCCc3cc(C#N)cnc32)ccc1N.
What is the InChIKey of 8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is UWZCCPMBUUXTMB-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18N4O/c1-11(20)15-8-14(5-6-16(15)21)23-17-4-2-3-13-7-12(9-19)10-22-18(13)17/h5-8,10,17,20H,2-4,21H2,1H3/b20-11+.
What are the key properties of 8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 306.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-amino-3-ethanimidoylphenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 156851165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).