N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide

C27H24ClFN2O3 — CID 42706194

IUPACN-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide
SMILESCOc1ccc(CCN(Cc2cc3ccccc3nc2Cl)C(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H24ClFN2O3/c1-33-24-12-7-18(15-25(24)34-2)13-14-31(27(32)19-8-10-22(29)11-9-19)17-21-16-20-5-3-4-6-23(20)30-26(21)28/h3-12,15-16H,13-14,17H2,1-2H3
InChIKeySFGALVGZAUSVEY-UHFFFAOYSA-N
MW478.95 g/mol
LogP5.93
Rot. Bonds8

About N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide

N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide (PubChem CID 42706194) has the molecular formula C27H24ClFN2O3 and a molecular weight of 478.95 g/mol. Its IUPAC name is N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide
PubChem CID42706194
Molecular FormulaC27H24ClFN2O3
Molecular Weight478.95 g/mol
Exact Mass478.15
IUPAC NameN-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide
SMILESCOc1ccc(CCN(Cc2cc3ccccc3nc2Cl)C(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H24ClFN2O3/c1-33-24-12-7-18(15-25(24)34-2)13-14-31(27(32)19-8-10-22(29)11-9-19)17-21-16-20-5-3-4-6-23(20)30-26(21)28/h3-12,15-16H,13-14,17H2,1-2H3
InChIKeySFGALVGZAUSVEY-UHFFFAOYSA-N
XLogP5.93
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.95
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Chloro-2-Fluoro-Anilino)-6,7-Dimethoxy-N-Methyl-Quinoline-3-Carboxamide
CID 118704900
5-(3-chloro-5-fluorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060657
3,4-dimethoxy-N-[(2-methylquinolin-4-yl)methyl]benzamide
CID 1504527
1-(3-Chlorophenyl)-3-(4-((6,7-dimethoxyquinolin-4-yl)oxy)-3-fluorophenyl)pyridin-2(1H)-one (35h)
CID 118987446
1-(3-Chlorophenyl)-3-(4-((6,7-dimethoxyquinolin-4-yl)oxy)-2-fluorophenyl)pyridin-2(1H)-one (35i)
CID 118987447
N-{(3r)-1-[(4-Chlorophenyl)methyl]pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4-Carboxamide
CID 129318961
N-cyclopentyl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1223033
[2-(3,4-Dimethoxyphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 4334700
2-chloro-N-[2-(4-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 24683819
N-[2-(3,4-diethoxyphenyl)ethyl]quinoline-2-carboxamide
CID 9474033
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 44523248
11-Chloro-8,9-dimethoxy-5-(3-morpholinopropyl)dibenzo[c,h][1,6]-naphthyridin-6(5H)-one
CID 46866702

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide (CID 42706194) is N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide is COc1ccc(CCN(Cc2cc3ccccc3nc2Cl)C(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide?
The InChIKey is SFGALVGZAUSVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O3/c1-33-24-12-7-18(15-25(24)34-2)13-14-31(27(32)19-8-10-22(29)11-9-19)17-21-16-20-5-3-4-6-23(20)30-26(21)28/h3-12,15-16H,13-14,17H2,1-2H3.
What are the key properties of N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide?
N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide has a molecular weight of 478.95 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 42706194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).