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

C21H26N4O — CID 110947594

IUPAC4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H26N4O/c1-22-21(25-13-12-17-6-4-5-7-19(17)15-25)23-14-16-8-10-18(11-9-16)20(26)24(2)3/h4-11H,12-15H2,1-3H3,(H,22,23)
InChIKeyCIDHVYBTCAPKAZ-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.52
Rot. Bonds3

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

4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 110947594) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID110947594
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H26N4O/c1-22-21(25-13-12-17-6-4-5-7-19(17)15-25)23-14-16-8-10-18(11-9-16)20(26)24(2)3/h4-11H,12-15H2,1-3H3,(H,22,23)
InChIKeyCIDHVYBTCAPKAZ-UHFFFAOYSA-N
XLogP2.52
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
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

4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874697
N-[(4-cyanophenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946458
4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873654
N-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
CID 18108201
4-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872826
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 110947378
4-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111739633
4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875409
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 110946894
N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946624
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946656
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 110946833

Frequently Asked Questions

What is the IUPAC name of 4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 110947594) is 4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is CIDHVYBTCAPKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-22-21(25-13-12-17-6-4-5-7-19(17)15-25)23-14-16-8-10-18(11-9-16)20(26)24(2)3/h4-11H,12-15H2,1-3H3,(H,22,23).
What are the key properties of 4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 350.47 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 110947594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).