N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide

C20H24N4O — CID 110947378

IUPACN-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N4O/c1-15(25)23-19-9-5-6-16(12-19)13-22-20(21-2)24-11-10-17-7-3-4-8-18(17)14-24/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyROQWGUZJKUEVAU-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.78
Rot. Bonds3

About N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide

N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 110947378) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
PubChem CID110947378
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC NameN-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCc1cccc(NC(C)=O)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H24N4O/c1-15(25)23-19-9-5-6-16(12-19)13-22-20(21-2)24-11-10-17-7-3-4-8-18(17)14-24/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22)(H,23,25)
InChIKeyROQWGUZJKUEVAU-UHFFFAOYSA-N
XLogP2.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 110984827
N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946624
N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946623
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110946849
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 110946833
3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110946606
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111221389
4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 110947594
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 110946894
N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948166
N-[3-[[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111238574
N-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide
CID 111734233

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide (CID 110947378) is N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide is C/N=C(\NCc1cccc(NC(C)=O)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is ROQWGUZJKUEVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15(25)23-19-9-5-6-16(12-19)13-22-20(21-2)24-11-10-17-7-3-4-8-18(17)14-24/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22)(H,23,25).
What are the key properties of N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide?
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 336.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 110947378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).