4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide

C20H23ClN3O4+ — CID 2467877

IUPAC4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)NNC(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C20H22ClN3O4/c1-27-17-9-14-7-8-24(11-15(14)10-18(17)28-2)12-19(25)22-23-20(26)13-3-5-16(21)6-4-13/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,25)(H,23,26)/p+1
InChIKeyTYDZZKGGKUTAEM-UHFFFAOYSA-O
MW404.87 g/mol
LogP0.76
Rot. Bonds5

About 4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide

4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide (PubChem CID 2467877) has the molecular formula C20H23ClN3O4+ and a molecular weight of 404.87 g/mol. Its IUPAC name is 4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide
PubChem CID2467877
Molecular FormulaC20H23ClN3O4+
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)NNC(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C20H22ClN3O4/c1-27-17-9-14-7-8-24(11-15(14)10-18(17)28-2)12-19(25)22-23-20(26)13-3-5-16(21)6-4-13/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,25)(H,23,26)/p+1
InChIKeyTYDZZKGGKUTAEM-UHFFFAOYSA-O
XLogP0.76
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide 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

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
N-(2,3-dichlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760687
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633
2-[(4-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 3275000
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631
N-(4-cyanophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2086330
N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 7643447
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2107540
N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 2088213
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8513841
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dimethoxybenzohydrazide
CID 1107945
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 8760768

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide (CID 2467877) is 4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide is COc1cc2c(cc1OC)C[NH+](CC(=O)NNC(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of 4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide?
The InChIKey is TYDZZKGGKUTAEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O4/c1-27-17-9-14-7-8-24(11-15(14)10-18(17)28-2)12-19(25)22-23-20(26)13-3-5-16(21)6-4-13/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,25)(H,23,26)/p+1.
What are the key properties of 4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide?
4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide has a molecular weight of 404.87 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]benzohydrazide is sourced from PubChem (CID 2467877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).