1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine

C21H22N6O — CID 138692360

IUPAC1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(CN(CCN)/C(=N/c2ccc3cnccc3c2)NC#N)cc1
InChIInChI=1S/C21H22N6O/c1-28-20-6-2-16(3-7-20)14-27(11-9-22)21(25-15-23)26-19-5-4-18-13-24-10-8-17(18)12-19/h2-8,10,12-13H,9,11,14,22H2,1H3,(H,25,26)
InChIKeyONHNISSKKYBORQ-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.76
Rot. Bonds6

About 1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine

1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 138692360) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine
PubChem CID138692360
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine
SMILESCOc1ccc(CN(CCN)/C(=N/c2ccc3cnccc3c2)NC#N)cc1
InChIInChI=1S/C21H22N6O/c1-28-20-6-2-16(3-7-20)14-27(11-9-22)21(25-15-23)26-19-5-4-18-13-24-10-8-17(18)12-19/h2-8,10,12-13H,9,11,14,22H2,1H3,(H,25,26)
InChIKeyONHNISSKKYBORQ-UHFFFAOYSA-N
XLogP2.76
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine (CID 138692360) is 1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine is COc1ccc(CN(CCN)/C(=N/c2ccc3cnccc3c2)NC#N)cc1.
What is the InChIKey of 1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is ONHNISSKKYBORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-28-20-6-2-16(3-7-20)14-27(11-9-22)21(25-15-23)26-19-5-4-18-13-24-10-8-17(18)12-19/h2-8,10,12-13H,9,11,14,22H2,1H3,(H,25,26).
What are the key properties of 1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine?
1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 374.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-cyano-2-isoquinolin-6-yl-1-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 138692360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).