3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide

C18H19N3O — CID 174302880

IUPAC3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CCc2ccc3c(c2)CCNC3=O)c1
InChIInChI=1S/C18H19N3O/c19-17(20)15-3-1-2-12(11-15)4-5-13-6-7-16-14(10-13)8-9-21-18(16)22/h1-3,6-7,10-11H,4-5,8-9H2,(H3,19,20)(H,21,22)
InChIKeyMSFPLFFBYIJLQL-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.04
Rot. Bonds4

About 3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide

3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide (PubChem CID 174302880) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide
PubChem CID174302880
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CCc2ccc3c(c2)CCNC3=O)c1
InChIInChI=1S/C18H19N3O/c19-17(20)15-3-1-2-12(11-15)4-5-13-6-7-16-14(10-13)8-9-21-18(16)22/h1-3,6-7,10-11H,4-5,8-9H2,(H3,19,20)(H,21,22)
InChIKeyMSFPLFFBYIJLQL-UHFFFAOYSA-N
XLogP2.04
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.04
H-Bond Donors ≤ 53
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-[2-[3-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]phenyl]ethyl]benzenecarboximidamide
CID 166781489
3-oxo-1,2-dihydroisoindole-5-carboximidamide
CID 83874351
3-[2-(1H-imidazol-5-yl)ethyl]benzenecarboximidamide
CID 23368243
4-[2-(3-phenylphenyl)ethyl]benzenecarboximidamide
CID 142648170
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
4-[4-(3-carbamimidoylphenyl)butyl]-1-phenyl-2-(sulfinatoamino)benzene
CID 174459073
2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide
CID 139854690
3-[(4-bromophenyl)methoxymethyl]benzenecarboximidamide;hydrochloride
CID 82253913
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107786069
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
3-(thiophen-2-ylmethoxymethyl)benzenecarboximidamide
CID 54966719

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide?
The IUPAC name of 3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide (CID 174302880) is 3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CCc2ccc3c(c2)CCNC3=O)c1.
What is the InChIKey of 3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide?
The InChIKey is MSFPLFFBYIJLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c19-17(20)15-3-1-2-12(11-15)4-5-13-6-7-16-14(10-13)8-9-21-18(16)22/h1-3,6-7,10-11H,4-5,8-9H2,(H3,19,20)(H,21,22).
What are the key properties of 3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide?
3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide has a molecular weight of 293.37 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 174302880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).