N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide

C23H21Cl2N2O+ — CID 2211142

IUPACN-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
SMILESO=C(Nc1cc(Cl)ccc1Cl)c1ccc(C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H20Cl2N2O/c24-20-9-10-21(25)22(13-20)26-23(28)18-7-5-16(6-8-18)14-27-12-11-17-3-1-2-4-19(17)15-27/h1-10,13H,11-12,14-15H2,(H,26,28)/p+1
InChIKeyIQAFQKLAZLWOAU-UHFFFAOYSA-O
MW412.34 g/mol
LogP4.39
Rot. Bonds4

About N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide

N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide (PubChem CID 2211142) has the molecular formula C23H21Cl2N2O+ and a molecular weight of 412.34 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
PubChem CID2211142
Molecular FormulaC23H21Cl2N2O+
Molecular Weight412.34 g/mol
Exact Mass411.10
IUPAC NameN-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
SMILESO=C(Nc1cc(Cl)ccc1Cl)c1ccc(C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H20Cl2N2O/c24-20-9-10-21(25)22(13-20)26-23(28)18-7-5-16(6-8-18)14-27-12-11-17-3-1-2-4-19(17)15-27/h1-10,13H,11-12,14-15H2,(H,26,28)/p+1
InChIKeyIQAFQKLAZLWOAU-UHFFFAOYSA-O
XLogP4.39
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 4231772
N-(2-methoxy-5-nitrophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7439339
N-(2,5-dichlorophenyl)benzamide;hydroiodide
CID 175991469
N-(2,5-dichlorophenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 28633234
4-bromo-N-(2,5-dichlorophenyl)benzamide
CID 763593
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-N-(2-chlorophenyl)benzamide
CID 6968884
4-carbamothioyl-N-(2,5-dichlorophenyl)benzamide
CID 29037968
N-(2,5-dichlorophenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 30378930
methyl 4-chloro-3-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzoyl]amino]benzoate
CID 46771711
N-(2,5-dichlorophenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044703
N-(2,5-dichlorophenyl)-4-[(4-nitrophenoxy)methyl]benzamide
CID 1229718
6-(benzylamino)-N-(2,5-dichlorophenyl)pyridine-3-carboxamide
CID 109155556

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The IUPAC name of N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide (CID 2211142) is N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide is O=C(Nc1cc(Cl)ccc1Cl)c1ccc(C[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
The InChIKey is IQAFQKLAZLWOAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20Cl2N2O/c24-20-9-10-21(25)22(13-20)26-23(28)18-7-5-16(6-8-18)14-27-12-11-17-3-1-2-4-19(17)15-27/h1-10,13H,11-12,14-15H2,(H,26,28)/p+1.
What are the key properties of N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide?
N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide has a molecular weight of 412.34 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide is sourced from PubChem (CID 2211142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).