[(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate

C19H18N4O2 — CID 89036237

IUPAC[(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate
SMILESCC(=O)O/N=C(\C#N)c1ccc(N2CCCc3cc(N)ccc32)cc1
InChIInChI=1S/C19H18N4O2/c1-13(24)25-22-18(12-20)14-4-7-17(8-5-14)23-10-2-3-15-11-16(21)6-9-19(15)23/h4-9,11H,2-3,10,21H2,1H3/b22-18+
InChIKeyZQQNPEGXLIAGLV-RELWKKBWSA-N
MW334.38 g/mol
LogP3.14
Rot. Bonds3

About [(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate

[(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate (PubChem CID 89036237) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is [(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate
PubChem CID89036237
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name[(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate
SMILESCC(=O)O/N=C(\C#N)c1ccc(N2CCCc3cc(N)ccc32)cc1
InChIInChI=1S/C19H18N4O2/c1-13(24)25-22-18(12-20)14-4-7-17(8-5-14)23-10-2-3-15-11-16(21)6-9-19(15)23/h4-9,11H,2-3,10,21H2,1H3/b22-18+
InChIKeyZQQNPEGXLIAGLV-RELWKKBWSA-N
XLogP3.14
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate?
The IUPAC name of [(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate (CID 89036237) is [(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate?
The canonical SMILES for [(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate is CC(=O)O/N=C(\C#N)c1ccc(N2CCCc3cc(N)ccc32)cc1.
What is the InChIKey of [(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate?
The InChIKey is ZQQNPEGXLIAGLV-RELWKKBWSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-13(24)25-22-18(12-20)14-4-7-17(8-5-14)23-10-2-3-15-11-16(21)6-9-19(15)23/h4-9,11H,2-3,10,21H2,1H3/b22-18+.
What are the key properties of [(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate?
[(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate has a molecular weight of 334.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)phenyl]-cyanomethylidene]amino] acetate is sourced from PubChem (CID 89036237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).