[(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride

C16H20Cl2N4O — CID 44664586

IUPAC[(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride
SMILESCc1ccc2cc(/C=N/NC(=O)[C@H]([NH3+])C(C)C)c(Cl)nc2c1.[Cl-]
InChIInChI=1S/C16H19ClN4O.ClH/c1-9(2)14(18)16(22)21-19-8-12-7-11-5-4-10(3)6-13(11)20-15(12)17;/h4-9,14H,18H2,1-3H3,(H,21,22);1H/b19-8+;/t14-;/m1./s1
InChIKeyCTBMNCFZNPEQCL-HAOMSIHASA-N
MW355.27 g/mol
LogP-1.08
Rot. Bonds4

About [(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride

[(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 44664586) has the molecular formula C16H20Cl2N4O and a molecular weight of 355.27 g/mol. Its IUPAC name is [(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride
PubChem CID44664586
Molecular FormulaC16H20Cl2N4O
Molecular Weight355.27 g/mol
Exact Mass354.10
IUPAC Name[(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride
SMILESCc1ccc2cc(/C=N/NC(=O)[C@H]([NH3+])C(C)C)c(Cl)nc2c1.[Cl-]
InChIInChI=1S/C16H19ClN4O.ClH/c1-9(2)14(18)16(22)21-19-8-12-7-11-5-4-10(3)6-13(11)20-15(12)17;/h4-9,14H,18H2,1-3H3,(H,21,22);1H/b19-8+;/t14-;/m1./s1
InChIKeyCTBMNCFZNPEQCL-HAOMSIHASA-N
XLogP-1.08
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-fluorobenzamide
CID 9236611
1-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176176
(2S)-N-[(E)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]pyrrolidin-1-ium-2-carboxamide chloride
CID 44660832
(NZ)-N-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydroxylamine
CID 51857757
N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 3624333
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126123951
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912949
N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide
CID 1048793
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867893
N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 5390979
N-[(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 1274642
N'-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
CID 6001803

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The IUPAC name of [(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride (CID 44664586) is [(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride.
What is the SMILES notation for [(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The canonical SMILES for [(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride is Cc1ccc2cc(/C=N/NC(=O)[C@H]([NH3+])C(C)C)c(Cl)nc2c1.[Cl-].
What is the InChIKey of [(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The InChIKey is CTBMNCFZNPEQCL-HAOMSIHASA-N. The full InChI is InChI=1S/C16H19ClN4O.ClH/c1-9(2)14(18)16(22)21-19-8-12-7-11-5-4-10(3)6-13(11)20-15(12)17;/h4-9,14H,18H2,1-3H3,(H,21,22);1H/b19-8+;/t14-;/m1./s1.
What are the key properties of [(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride?
[(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 355.27 g/mol, XLogP of -1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 44664586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).