1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine

C18H17ClN4O — CID 111039356

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2nccc3ccccc23)cc1Cl
InChIInChI=1S/C18H17ClN4O/c1-24-17-7-6-13(10-15(17)19)23-18(20)22-11-16-14-5-3-2-4-12(14)8-9-21-16/h2-10H,11H2,1H3,(H3,20,22,23)
InChIKeyVSCKFLZXDFAHAG-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.82
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine

1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine (PubChem CID 111039356) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
PubChem CID111039356
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2nccc3ccccc23)cc1Cl
InChIInChI=1S/C18H17ClN4O/c1-24-17-7-6-13(10-15(17)19)23-18(20)22-11-16-14-5-3-2-4-12(14)8-9-21-16/h2-10H,11H2,1H3,(H3,20,22,23)
InChIKeyVSCKFLZXDFAHAG-UHFFFAOYSA-N
XLogP3.82
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.82
H-Bond Donors ≤ 52
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

2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111039294
1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039322
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050768
1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine
CID 122098121
1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810166
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111048008
1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050585
1-(3-chloro-4-methoxyphenyl)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111806970

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine (CID 111039356) is 1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine is COc1ccc(N/C(N)=N/Cc2nccc3ccccc23)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine?
The InChIKey is VSCKFLZXDFAHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-24-17-7-6-13(10-15(17)19)23-18(20)22-11-16-14-5-3-2-4-12(14)8-9-21-16/h2-10H,11H2,1H3,(H3,20,22,23).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine?
1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine has a molecular weight of 340.81 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine is sourced from PubChem (CID 111039356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).