N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride

C29H27ClF3N3O3 — CID 146051450

IUPACN-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCOc1ccc(Nc2c3c(nc4ccc(NC(=O)c5cccc(C(F)(F)F)c5)cc24)CCCC3)cc1OC.Cl
InChIInChI=1S/C29H26F3N3O3.ClH/c1-37-25-13-11-20(16-26(25)38-2)33-27-21-8-3-4-9-23(21)35-24-12-10-19(15-22(24)27)34-28(36)17-6-5-7-18(14-17)29(30,31)32;/h5-7,10-16H,3-4,8-9H2,1-2H3,(H,33,35)(H,34,36);1H
InChIKeyCMTPATGMCRDRQI-UHFFFAOYSA-N
MW558.00 g/mol
LogP7.57
Rot. Bonds6

About N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride

N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 146051450) has the molecular formula C29H27ClF3N3O3 and a molecular weight of 558.00 g/mol. Its IUPAC name is N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID146051450
Molecular FormulaC29H27ClF3N3O3
Molecular Weight558.00 g/mol
Exact Mass557.17
IUPAC NameN-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCOc1ccc(Nc2c3c(nc4ccc(NC(=O)c5cccc(C(F)(F)F)c5)cc24)CCCC3)cc1OC.Cl
InChIInChI=1S/C29H26F3N3O3.ClH/c1-37-25-13-11-20(16-26(25)38-2)33-27-21-8-3-4-9-23(21)35-24-12-10-19(15-22(24)27)34-28(36)17-6-5-7-18(14-17)29(30,31)32;/h5-7,10-16H,3-4,8-9H2,1-2H3,(H,33,35)(H,34,36);1H
InChIKeyCMTPATGMCRDRQI-UHFFFAOYSA-N
XLogP7.57
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.00
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-2-fluorobenzamide
CID 46503428
2-chloro-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]benzamide
CID 46257075
N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-4-methoxy-3-nitrobenzamide
CID 46503451
(E)-3-(3-chlorophenyl)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]prop-2-enamide
CID 6004990
(E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 6056204
(E)-N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 6058396
5-bromo-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]furan-2-carboxamide;hydrochloride
CID 146051488
4-fluoro-N-[9-(2-methoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-nitrobenzamide;hydrochloride
CID 146051491
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
N-[4-[2-(3,4-dimethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 44532956
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 33128215
N-[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide
CID 7614437

Frequently Asked Questions

What is the IUPAC name of N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 146051450) is N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride is COc1ccc(Nc2c3c(nc4ccc(NC(=O)c5cccc(C(F)(F)F)c5)cc24)CCCC3)cc1OC.Cl.
What is the InChIKey of N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is CMTPATGMCRDRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O3.ClH/c1-37-25-13-11-20(16-26(25)38-2)33-27-21-8-3-4-9-23(21)35-24-12-10-19(15-22(24)27)34-28(36)17-6-5-7-18(14-17)29(30,31)32;/h5-7,10-16H,3-4,8-9H2,1-2H3,(H,33,35)(H,34,36);1H.
What are the key properties of N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride?
N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 558.00 g/mol, XLogP of 7.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(3,4-dimethoxyanilino)-5,6,7,8-tetrahydroacridin-2-yl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 146051450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).