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

C21H23BrClN3O — CID 99886419

IUPAC2-bromo-N-[(Z)-[(4R)-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)c3ccccc3Br)cc21
InChIInChI=1S/C21H23BrClN3O/c1-13-11-21(2,3)26(4)19-10-18(23)14(9-16(13)19)12-24-25-20(27)15-7-5-6-8-17(15)22/h5-10,12-13H,11H2,1-4H3,(H,25,27)/b24-12-/t13-/m1/s1
InChIKeySCJSLNDTDQCIGX-IFUVNARDSA-N
MW448.79 g/mol
LogP5.59
Rot. Bonds3

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

2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide (PubChem CID 99886419) has the molecular formula C21H23BrClN3O and a molecular weight of 448.79 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
PubChem CID99886419
Molecular FormulaC21H23BrClN3O
Molecular Weight448.79 g/mol
Exact Mass447.07
IUPAC Name2-bromo-N-[(Z)-[(4R)-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)c3ccccc3Br)cc21
InChIInChI=1S/C21H23BrClN3O/c1-13-11-21(2,3)26(4)19-10-18(23)14(9-16(13)19)12-24-25-20(27)15-7-5-6-8-17(15)22/h5-10,12-13H,11H2,1-4H3,(H,25,27)/b24-12-/t13-/m1/s1
InChIKeySCJSLNDTDQCIGX-IFUVNARDSA-N
XLogP5.59
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.79
LogP ≤ 55.59
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

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
N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133203437
2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170490
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
4-chloro-N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99886395
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]furan-2-carboxamide
CID 50859123
N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]thiophene-2-carboxamide
CID 99886455
1-[(Z)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylurea
CID 133203476
2-hydroxy-N-[(E)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885742

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide (CID 99886419) is 2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[(4R)-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)c3ccccc3Br)cc21.
What is the InChIKey of 2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
The InChIKey is SCJSLNDTDQCIGX-IFUVNARDSA-N. The full InChI is InChI=1S/C21H23BrClN3O/c1-13-11-21(2,3)26(4)19-10-18(23)14(9-16(13)19)12-24-25-20(27)15-7-5-6-8-17(15)22/h5-10,12-13H,11H2,1-4H3,(H,25,27)/b24-12-/t13-/m1/s1.
What are the key properties of 2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide?
2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide has a molecular weight of 448.79 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide is sourced from PubChem (CID 99886419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).