4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide

C21H23Cl2N3O — CID 99886395

IUPAC4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
SMILESC[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N\NC(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C21H23Cl2N3O/c1-13-11-21(2,3)26(4)19-10-18(23)15(9-17(13)19)12-24-25-20(27)14-5-7-16(22)8-6-14/h5-10,12-13H,11H2,1-4H3,(H,25,27)/b24-12-/t13-/m0/s1
InChIKeyXCHYFLFVCVPLFK-RTNLCPHNSA-N
MW404.34 g/mol
LogP5.48
Rot. Bonds3

About 4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide

4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide (PubChem CID 99886395) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
PubChem CID99886395
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
SMILESC[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N\NC(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C21H23Cl2N3O/c1-13-11-21(2,3)26(4)19-10-18(23)15(9-17(13)19)12-24-25-20(27)14-5-7-16(22)8-6-14/h5-10,12-13H,11H2,1-4H3,(H,25,27)/b24-12-/t13-/m0/s1
InChIKeyXCHYFLFVCVPLFK-RTNLCPHNSA-N
XLogP5.48
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.48
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'}

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Related Compounds

N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide
CID 99886386
N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133203437
2-chloro-N-[(Z)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50859089
2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99886404
4-chloro-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170286
4-chloro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885631
N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-iodo-3-methoxybenzamide
CID 99886480
N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 99886553
N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 99886552
N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 133203499
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide (CID 99886395) is 4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide is C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N\NC(=O)c3ccc(Cl)cc3)cc21.
What is the InChIKey of 4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The InChIKey is XCHYFLFVCVPLFK-RTNLCPHNSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-13-11-21(2,3)26(4)19-10-18(23)15(9-17(13)19)12-24-25-20(27)14-5-7-16(22)8-6-14/h5-10,12-13H,11H2,1-4H3,(H,25,27)/b24-12-/t13-/m0/s1.
What are the key properties of 4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide has a molecular weight of 404.34 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide is sourced from PubChem (CID 99886395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).