2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C19H24IN3O2 — CID 111821407

IUPAC2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2c(O)ccc3c2CCCC3)cc1.I
InChIInChI=1S/C19H23N3O2.HI/c1-24-15-9-7-14(8-10-15)22-19(20)21-12-17-16-5-3-2-4-13(16)6-11-18(17)23;/h6-11,23H,2-5,12H2,1H3,(H3,20,21,22);1H
InChIKeyQEYKSXWAHDOSDP-UHFFFAOYSA-N
MW453.32 g/mol
LogP3.82
Rot. Bonds4

About 2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111821407) has the molecular formula C19H24IN3O2 and a molecular weight of 453.32 g/mol. Its IUPAC name is 2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111821407
Molecular FormulaC19H24IN3O2
Molecular Weight453.32 g/mol
Exact Mass453.09
IUPAC Name2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2c(O)ccc3c2CCCC3)cc1.I
InChIInChI=1S/C19H23N3O2.HI/c1-24-15-9-7-14(8-10-15)22-19(20)21-12-17-16-5-3-2-4-13(16)6-11-18(17)23;/h6-11,23H,2-5,12H2,1H3,(H3,20,21,22);1H
InChIKeyQEYKSXWAHDOSDP-UHFFFAOYSA-N
XLogP3.82
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine
CID 111821388
1-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)guanidine;hydroiodide
CID 120580654
1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821421
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821415
1-cyclohexyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821409
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111101198
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111772958
2-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111095695
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044221

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111821407) is 2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2c(O)ccc3c2CCCC3)cc1.I.
What is the InChIKey of 2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is QEYKSXWAHDOSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.HI/c1-24-15-9-7-14(8-10-15)22-19(20)21-12-17-16-5-3-2-4-13(16)6-11-18(17)23;/h6-11,23H,2-5,12H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 453.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111821407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).