1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C19H25ClIN3O3 — CID 111176271

IUPAC1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cl)c1)NCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C19H24ClN3O3.HI/c1-21-19(22-11-13-6-5-7-14(20)8-13)23-12-16-17(25-3)9-15(24-2)10-18(16)26-4;/h5-10H,11-12H2,1-4H3,(H2,21,22,23);1H
InChIKeyQNIFQCRISMTNRP-UHFFFAOYSA-N
MW505.78 g/mol
LogP3.85
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111176271) has the molecular formula C19H25ClIN3O3 and a molecular weight of 505.78 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111176271
Molecular FormulaC19H25ClIN3O3
Molecular Weight505.78 g/mol
Exact Mass505.06
IUPAC Name1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cl)c1)NCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C19H24ClN3O3.HI/c1-21-19(22-11-13-6-5-7-14(20)8-13)23-12-16-17(25-3)9-15(24-2)10-18(16)26-4;/h5-10H,11-12H2,1-4H3,(H2,21,22,23);1H
InChIKeyQNIFQCRISMTNRP-UHFFFAOYSA-N
XLogP3.85
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.78
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111176536
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111233205
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
1-[(3-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111175984
1-[(3-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176370
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111176422
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111837366
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[(3-chlorophenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176994
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176579
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176583

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111176271) is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(Cl)c1)NCc1c(OC)cc(OC)cc1OC.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QNIFQCRISMTNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3.HI/c1-21-19(22-11-13-6-5-7-14(20)8-13)23-12-16-17(25-3)9-15(24-2)10-18(16)26-4;/h5-10H,11-12H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 505.78 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111176271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).