N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide

C21H18ClN3O2 — CID 7640686

IUPACN-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCNC(=O)/C(=C/c1cc2ccc(C)cc2nc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C21H18ClN3O2/c1-13-8-9-15-11-16(19(22)24-17(15)10-13)12-18(21(27)23-2)25-20(26)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,27)(H,25,26)/b18-12-
InChIKeyRMUFJLJPIWULMQ-PDGQHHTCSA-N
MW379.85 g/mol
LogP3.71
Rot. Bonds4

About N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 7640686) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID7640686
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC NameN-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCNC(=O)/C(=C/c1cc2ccc(C)cc2nc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C21H18ClN3O2/c1-13-8-9-15-11-16(19(22)24-17(15)10-13)12-18(21(27)23-2)25-20(26)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,27)(H,25,26)/b18-12-
InChIKeyRMUFJLJPIWULMQ-PDGQHHTCSA-N
XLogP3.71
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-chloro-7-methoxyquinolin-3-yl)-3-[2-(diethylamino)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 53400009
N-[(E)-1-anthracen-9-yl-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 20831549
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-fluorobenzamide
CID 9236611
N-[(Z)-1-(2-chloro-7-methoxyquinolin-3-yl)-3-[furan-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 22308301
N-[(E)-1-(4-chlorophenyl)-3-(methylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2188593
2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile
CID 865887
N-[(E)-3-(methylamino)-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 1284675
N-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-amine
CID 79343842
N-[1-(2-chlorophenyl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1351912
3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 91941254
N-[3-(benzylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1189200
N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 3624333

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 7640686) is N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide is CNC(=O)/C(=C/c1cc2ccc(C)cc2nc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RMUFJLJPIWULMQ-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-13-8-9-15-11-16(19(22)24-17(15)10-13)12-18(21(27)23-2)25-20(26)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,27)(H,25,26)/b18-12-.
What are the key properties of N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 379.85 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 7640686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).