N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C20H32N4O2 — CID 111268915

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN1CCC(CN/C(=N\C)N2CCc3cc(OC)c(OC)cc3C2)C1
InChIInChI=1S/C20H32N4O2/c1-5-23-8-6-15(13-23)12-22-20(21-2)24-9-7-16-10-18(25-3)19(26-4)11-17(16)14-24/h10-11,15H,5-9,12-14H2,1-4H3,(H,21,22)
InChIKeyYCKMSOBCPTWHSA-UHFFFAOYSA-N
MW360.50 g/mol
LogP1.98
Rot. Bonds5

About N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111268915) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111268915
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN1CCC(CN/C(=N\C)N2CCc3cc(OC)c(OC)cc3C2)C1
InChIInChI=1S/C20H32N4O2/c1-5-23-8-6-15(13-23)12-22-20(21-2)24-9-7-16-10-18(25-3)19(26-4)11-17(16)14-24/h10-11,15H,5-9,12-14H2,1-4H3,(H,21,22)
InChIKeyYCKMSOBCPTWHSA-UHFFFAOYSA-N
XLogP1.98
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.98
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'}

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Related Compounds

N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
6,7-dimethoxy-N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269687
6,7-dimethoxy-N'-methyl-N-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269165
N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268965
6,7-dimethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269424
N-(4-ethoxybutyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269048
6,7-dimethoxy-N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269551
6,7-dimethoxy-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269338
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577
2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
CID 111269623
methyl 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 111269083
6,7-dimethoxy-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269635

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111268915) is N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN1CCC(CN/C(=N\C)N2CCc3cc(OC)c(OC)cc3C2)C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is YCKMSOBCPTWHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-5-23-8-6-15(13-23)12-22-20(21-2)24-9-7-16-10-18(25-3)19(26-4)11-17(16)14-24/h10-11,15H,5-9,12-14H2,1-4H3,(H,21,22).
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 360.50 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111268915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).