2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide

C23H28ClN3O — CID 50860375

IUPAC2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
SMILESCCN1c2ccc(/C=N\NC(=O)c3ccc(C)cc3Cl)cc2C(C)CC1(C)C
InChIInChI=1S/C23H28ClN3O/c1-6-27-21-10-8-17(12-19(21)16(3)13-23(27,4)5)14-25-26-22(28)18-9-7-15(2)11-20(18)24/h7-12,14,16H,6,13H2,1-5H3,(H,26,28)/b25-14-
InChIKeyOWIBFCHBAZWLTP-QFEZKATASA-N
MW397.95 g/mol
LogP5.52
Rot. Bonds4

About 2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide (PubChem CID 50860375) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
PubChem CID50860375
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
SMILESCCN1c2ccc(/C=N\NC(=O)c3ccc(C)cc3Cl)cc2C(C)CC1(C)C
InChIInChI=1S/C23H28ClN3O/c1-6-27-21-10-8-17(12-19(21)16(3)13-23(27,4)5)14-25-26-22(28)18-9-7-15(2)11-20(18)24/h7-12,14,16H,6,13H2,1-5H3,(H,26,28)/b25-14-
InChIKeyOWIBFCHBAZWLTP-QFEZKATASA-N
XLogP5.52
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide with MolForge

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Related Compounds

2-chloro-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 133170614
N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide
CID 133170391
2-methoxy-4-methyl-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50862125
N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50860149
3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170363
2,4-dichloro-N-[(Z)-(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50860928
2-chloro-N-[(Z)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide
CID 50859042
2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide
CID 125043124
2-(2-chlorophenoxy)-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50860319
N-[(Z)-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-methoxybenzamide
CID 124648920
N-[(Z)-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 124648953
5-bromo-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 133170414

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide (CID 50860375) is 2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide is CCN1c2ccc(/C=N\NC(=O)c3ccc(C)cc3Cl)cc2C(C)CC1(C)C.
What is the InChIKey of 2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide?
The InChIKey is OWIBFCHBAZWLTP-QFEZKATASA-N. The full InChI is InChI=1S/C23H28ClN3O/c1-6-27-21-10-8-17(12-19(21)16(3)13-23(27,4)5)14-25-26-22(28)18-9-7-15(2)11-20(18)24/h7-12,14,16H,6,13H2,1-5H3,(H,26,28)/b25-14-.
What are the key properties of 2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide?
2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide has a molecular weight of 397.95 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 50860375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).