N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C18H25N5 — CID 111545637

IUPACN'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)N1CCc2ccccc2C1
InChIInChI=1S/C18H25N5/c1-13-17(14(2)22(4)21-13)11-20-18(19-3)23-10-9-15-7-5-6-8-16(15)12-23/h5-8H,9-12H2,1-4H3,(H,19,20)
InChIKeyRPRUNNLAMIFNCC-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.17
Rot. Bonds2

About N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111545637) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111545637
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC NameN'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)N1CCc2ccccc2C1
InChIInChI=1S/C18H25N5/c1-13-17(14(2)22(4)21-13)11-20-18(19-3)23-10-9-15-7-5-6-8-16(15)12-23/h5-8H,9-12H2,1-4H3,(H,19,20)
InChIKeyRPRUNNLAMIFNCC-UHFFFAOYSA-N
XLogP2.17
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951166
N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947432
N-[(4-cyanophenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946458
2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 110946833
N-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947319
N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 119115512
N-[(6-methoxy-2-pyridinyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946721
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
4-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 110947594
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947702
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947468

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111545637) is N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCc1c(C)nn(C)c1C)N1CCc2ccccc2C1.
What is the InChIKey of N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is RPRUNNLAMIFNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-13-17(14(2)22(4)21-13)11-20-18(19-3)23-10-9-15-7-5-6-8-16(15)12-23/h5-8H,9-12H2,1-4H3,(H,19,20).
What are the key properties of N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 311.43 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111545637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).