N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide

C27H33F3N4O4 — CID 45232201

IUPACN-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCOc1cc2nc(N(C)C)c(CN(CCN(C)C)C(=O)c3ccccc3C(F)(F)F)cc2c(OC)c1OC
InChIInChI=1S/C27H33F3N4O4/c1-32(2)12-13-34(26(35)18-10-8-9-11-20(18)27(28,29)30)16-17-14-19-21(31-25(17)33(3)4)15-22(36-5)24(38-7)23(19)37-6/h8-11,14-15H,12-13,16H2,1-7H3
InChIKeyIRFYUBSYYBQUKD-UHFFFAOYSA-N
MW534.58 g/mol
LogP4.55
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide

N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 45232201) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID45232201
Molecular FormulaC27H33F3N4O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESCOc1cc2nc(N(C)C)c(CN(CCN(C)C)C(=O)c3ccccc3C(F)(F)F)cc2c(OC)c1OC
InChIInChI=1S/C27H33F3N4O4/c1-32(2)12-13-34(26(35)18-10-8-9-11-20(18)27(28,29)30)16-17-14-19-21(31-25(17)33(3)4)15-22(36-5)24(38-7)23(19)37-6/h8-11,14-15H,12-13,16H2,1-7H3
InChIKeyIRFYUBSYYBQUKD-UHFFFAOYSA-N
XLogP4.55
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

[4-(6,7-Dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
CID 137333966
3,4,5-trimethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide
CID 6621232
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylbenzamide
CID 10072518
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-3-[(dimethylamino)methyl]-N-methylbenzamide
CID 10097792
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide
CID 10745791
[4-(4-Amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl](phenyl)methanone
CID 14069001
2,3,4-trimethoxy-N-2-quinolinylbenzamide
CID 2994144
4-Amino-6,7-dimethoxy-2-[4-(2-benzoylacetyl)-1-piperazinyl]-quinazoline
CID 9867616
1-[4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piperazin-1-yl]-4-phenyl-butane-1,4-dione
CID 10575494
2-(4-Benzoylpiperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline
CID 10691966
[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 14423387
3,4,5-triethoxy-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]benzamide
CID 15987878

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 45232201) is N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide is COc1cc2nc(N(C)C)c(CN(CCN(C)C)C(=O)c3ccccc3C(F)(F)F)cc2c(OC)c1OC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is IRFYUBSYYBQUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-32(2)12-13-34(26(35)18-10-8-9-11-20(18)27(28,29)30)16-17-14-19-21(31-25(17)33(3)4)15-22(36-5)24(38-7)23(19)37-6/h8-11,14-15H,12-13,16H2,1-7H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 534.58 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 45232201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).