methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate

C21H25N3O3 — CID 110946894

IUPACmethyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
SMILESC/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H25N3O3/c1-22-21(24-11-10-16-6-4-5-7-17(16)14-24)23-13-15-8-9-19(26-2)18(12-15)20(25)27-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,23)
InChIKeyPXXLPQPCMPDRAT-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.62
Rot. Bonds4

About methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate (PubChem CID 110946894) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
PubChem CID110946894
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
SMILESC/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H25N3O3/c1-22-21(24-11-10-16-6-4-5-7-17(16)14-24)23-13-15-8-9-19(26-2)18(12-15)20(25)27-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,23)
InChIKeyPXXLPQPCMPDRAT-UHFFFAOYSA-N
XLogP2.62
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 110947442
methyl 2-methoxy-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzoate
CID 111145940
methyl 2-methoxy-5-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate;hydroiodide
CID 111290926
methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111733262
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 110947378
4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 110947594
ethyl 1-[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157724
N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946624
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate
CID 119144820
N'-methyl-N-[(3-sulfamoylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946623
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947675
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate (CID 110946894) is methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate is C/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)N1CCc2ccccc2C1.
What is the InChIKey of methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is PXXLPQPCMPDRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-22-21(24-11-10-16-6-4-5-7-17(16)14-24)23-13-15-8-9-19(26-2)18(12-15)20(25)27-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,23).
What are the key properties of methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 367.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 110946894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).