1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

C15H23ClIN3O — CID 111691083

IUPAC1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(OC)c1cccc(Cl)c1)NC1CC1C.I
InChIInChI=1S/C15H22ClN3O.HI/c1-10-7-13(10)19-15(17-2)18-9-14(20-3)11-5-4-6-12(16)8-11;/h4-6,8,10,13-14H,7,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyMGDRHUINZNLFQV-UHFFFAOYSA-N
MW423.73 g/mol
LogP3.22
Rot. Bonds5

About 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111691083) has the molecular formula C15H23ClIN3O and a molecular weight of 423.73 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111691083
Molecular FormulaC15H23ClIN3O
Molecular Weight423.73 g/mol
Exact Mass423.06
IUPAC Name1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(OC)c1cccc(Cl)c1)NC1CC1C.I
InChIInChI=1S/C15H22ClN3O.HI/c1-10-7-13(10)19-15(17-2)18-9-14(20-3)11-5-4-6-12(16)8-11;/h4-6,8,10,13-14H,7,9H2,1-3H3,(H2,17,18,19);1H
InChIKeyMGDRHUINZNLFQV-UHFFFAOYSA-N
XLogP3.22
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.73
LogP ≤ 53.22
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-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963706
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961071
1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111500590
1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111500591
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111500901
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111691066
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111691053
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962191
trans-(1R,2R)-N-[2-(3-chlorophenyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide
CID 172583738
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961619
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111691108
3-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-1-cyclopropyl-1-methylurea
CID 95969088

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111691083) is 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is C/N=C(\NCC(OC)c1cccc(Cl)c1)NC1CC1C.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is MGDRHUINZNLFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O.HI/c1-10-7-13(10)19-15(17-2)18-9-14(20-3)11-5-4-6-12(16)8-11;/h4-6,8,10,13-14H,7,9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 423.73 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111691083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).