2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine

C19H22N4O — CID 111098147

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22N4O/c1-14-6-8-17(9-7-14)22-19(20)21-12-18(24)23-11-10-15-4-2-3-5-16(15)13-23/h2-9H,10-13H2,1H3,(H3,20,21,22)
InChIKeyHNGRCLZXSJKJEP-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.31
Rot. Bonds3

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine (PubChem CID 111098147) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
PubChem CID111098147
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22N4O/c1-14-6-8-17(9-7-14)22-19(20)21-12-18(24)23-11-10-15-4-2-3-5-16(15)13-23/h2-9H,10-13H2,1H3,(H3,20,21,22)
InChIKeyHNGRCLZXSJKJEP-UHFFFAOYSA-N
XLogP2.31
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111098133
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098108
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-octylguanidine
CID 111098129
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111098205
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111098040
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidine-1-carboximidamide;hydroiodide
CID 111098202
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
2-[[amino-(4-methylanilino)methylidene]amino]-N-phenylacetamide
CID 111073641
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
CID 111811082
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106291
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111811097

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine (CID 111098147) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine is Cc1ccc(N/C(N)=N/CC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine?
The InChIKey is HNGRCLZXSJKJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-14-6-8-17(9-7-14)22-19(20)21-12-18(24)23-11-10-15-4-2-3-5-16(15)13-23/h2-9H,10-13H2,1H3,(H3,20,21,22).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine has a molecular weight of 322.41 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 111098147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).