2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide

C20H22IN3O — CID 111039050

IUPAC2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCOc1ccc2cc(C/N=C(\N)Nc3cccc(C)c3)ccc2c1.I
InChIInChI=1S/C20H21N3O.HI/c1-14-4-3-5-18(10-14)23-20(21)22-13-15-6-7-17-12-19(24-2)9-8-16(17)11-15;/h3-12H,13H2,1-2H3,(H3,21,22,23);1H
InChIKeyPLCQDGZPORVNIL-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.70
Rot. Bonds4

About 2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide

2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111039050) has the molecular formula C20H22IN3O and a molecular weight of 447.32 g/mol. Its IUPAC name is 2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111039050
Molecular FormulaC20H22IN3O
Molecular Weight447.32 g/mol
Exact Mass447.08
IUPAC Name2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCOc1ccc2cc(C/N=C(\N)Nc3cccc(C)c3)ccc2c1.I
InChIInChI=1S/C20H21N3O.HI/c1-14-4-3-5-18(10-14)23-20(21)22-13-15-6-7-17-12-19(24-2)9-8-16(17)11-15;/h3-12H,13H2,1-2H3,(H3,21,22,23);1H
InChIKeyPLCQDGZPORVNIL-UHFFFAOYSA-N
XLogP4.70
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.70
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053610
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111093267
1-(3-methylphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072818
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111039050) is 2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide is COc1ccc2cc(C/N=C(\N)Nc3cccc(C)c3)ccc2c1.I.
What is the InChIKey of 2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is PLCQDGZPORVNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.HI/c1-14-4-3-5-18(10-14)23-20(21)22-13-15-6-7-17-12-19(24-2)9-8-16(17)11-15;/h3-12H,13H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 447.32 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111039050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).