N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide

C21H27IN4O2 — CID 110946733

IUPACN-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(OC)c1)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H26N4O2.HI/c1-22-21(25-13-10-16-6-3-4-7-18(16)15-25)24-12-11-23-20(26)17-8-5-9-19(14-17)27-2;/h3-9,14H,10-13,15H2,1-2H3,(H,22,24)(H,23,26);1H
InChIKeyXFKCWEAERGUERL-UHFFFAOYSA-N
MW494.38 g/mol
LogP2.68
Rot. Bonds5

About N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide

N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 110946733) has the molecular formula C21H27IN4O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
PubChem CID110946733
Molecular FormulaC21H27IN4O2
Molecular Weight494.38 g/mol
Exact Mass494.12
IUPAC NameN-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(OC)c1)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H26N4O2.HI/c1-22-21(25-13-10-16-6-3-4-7-18(16)15-25)24-12-11-23-20(26)17-8-5-9-19(14-17)27-2;/h3-9,14H,10-13,15H2,1-2H3,(H,22,24)(H,23,26);1H
InChIKeyXFKCWEAERGUERL-UHFFFAOYSA-N
XLogP2.68
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide 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

N-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109415014
3-methoxy-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111211698
3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111290999
methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254556
methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254557
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-3-methoxybenzamide
CID 7601105
N-[2-[[C-(4-ethoxypiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111959713
N-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 109489085
3-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111734088
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
3-methoxy-N-[2-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109480994
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110946707

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 110946733) is N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccc(OC)c1)N1CCc2ccccc2C1.I.
What is the InChIKey of N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The InChIKey is XFKCWEAERGUERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.HI/c1-22-21(25-13-10-16-6-3-4-7-18(16)15-25)24-12-11-23-20(26)17-8-5-9-19(14-17)27-2;/h3-9,14H,10-13,15H2,1-2H3,(H,22,24)(H,23,26);1H.
What are the key properties of N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 110946733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).