1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide

C18H30IN3O — CID 111763388

IUPAC1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC1(c2cccc(OC)c2)CCCC1.I
InChIInChI=1S/C18H29N3O.HI/c1-4-12-20-17(19-2)21-14-18(10-5-6-11-18)15-8-7-9-16(13-15)22-3;/h7-9,13H,4-6,10-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyXPZMJCRBWZREAO-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.70
Rot. Bonds6

About 1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide

1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111763388) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111763388
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC1(c2cccc(OC)c2)CCCC1.I
InChIInChI=1S/C18H29N3O.HI/c1-4-12-20-17(19-2)21-14-18(10-5-6-11-18)15-8-7-9-16(13-15)22-3;/h7-9,13H,4-6,10-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyXPZMJCRBWZREAO-UHFFFAOYSA-N
XLogP3.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.70
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-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 111109756
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111638310
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942914
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111639391
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794062
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111638323
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109469717
1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111522115
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111763388) is 1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCC1(c2cccc(OC)c2)CCCC1.I.
What is the InChIKey of 1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is XPZMJCRBWZREAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-4-12-20-17(19-2)21-14-18(10-5-6-11-18)15-8-7-9-16(13-15)22-3;/h7-9,13H,4-6,10-12,14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111763388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).