N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide

C21H20ClN3O4 — CID 3624333

IUPACN-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NN=Cc2cc3ccc(C)cc3nc2Cl)cc(OC)c1OC
InChIInChI=1S/C21H20ClN3O4/c1-12-5-6-13-8-15(20(22)24-16(13)7-12)11-23-25-21(26)14-9-17(27-2)19(29-4)18(10-14)28-3/h5-11H,1-4H3,(H,25,26)
InChIKeyZKSJXQKWULXXRI-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.99
Rot. Bonds6

About N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide

N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide (PubChem CID 3624333) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide
PubChem CID3624333
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC NameN-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NN=Cc2cc3ccc(C)cc3nc2Cl)cc(OC)c1OC
InChIInChI=1S/C21H20ClN3O4/c1-12-5-6-13-8-15(20(22)24-16(13)7-12)11-23-25-21(26)14-9-17(27-2)19(29-4)18(10-14)28-3/h5-11H,1-4H3,(H,25,26)
InChIKeyZKSJXQKWULXXRI-UHFFFAOYSA-N
XLogP3.99
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide
CID 1048793
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-fluorobenzamide
CID 9236611
N-[(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 2592580
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 6907854
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912949
[(2R)-1-[(2E)-2-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 44664586
N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 5390979
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
(NZ)-N-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydroxylamine
CID 51857757
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
3,4,5-trimethoxy-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide
CID 6910456

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide (CID 3624333) is N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NN=Cc2cc3ccc(C)cc3nc2Cl)cc(OC)c1OC.
What is the InChIKey of N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide?
The InChIKey is ZKSJXQKWULXXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-12-5-6-13-8-15(20(22)24-16(13)7-12)11-23-25-21(26)14-9-17(27-2)19(29-4)18(10-14)28-3/h5-11H,1-4H3,(H,25,26).
What are the key properties of N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide?
N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide has a molecular weight of 413.86 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3624333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).