1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C18H28ClIN4 — CID 111637663

IUPAC1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1CCCN(C)C1c1cccc(Cl)c1.I
InChIInChI=1S/C18H27ClN4.HI/c1-4-10-21-18(20-2)22-13-15-8-6-11-23(3)17(15)14-7-5-9-16(19)12-14;/h4-5,7,9,12,15,17H,1,6,8,10-11,13H2,2-3H3,(H2,20,21,22);1H
InChIKeyGHEMYXNWCQGKJM-UHFFFAOYSA-N
MW462.81 g/mol
LogP3.69
Rot. Bonds5

About 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111637663) has the molecular formula C18H28ClIN4 and a molecular weight of 462.81 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111637663
Molecular FormulaC18H28ClIN4
Molecular Weight462.81 g/mol
Exact Mass462.10
IUPAC Name1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1CCCN(C)C1c1cccc(Cl)c1.I
InChIInChI=1S/C18H27ClN4.HI/c1-4-10-21-18(20-2)22-13-15-8-6-11-23(3)17(15)14-7-5-9-16(19)12-14;/h4-5,7,9,12,15,17H,1,6,8,10-11,13H2,2-3H3,(H2,20,21,22);1H
InChIKeyGHEMYXNWCQGKJM-UHFFFAOYSA-N
XLogP3.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.81
LogP ≤ 53.69
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111772053
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111637659
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111637728
4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637501
3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637623
4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111637502
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
CID 111637774
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111637609
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111637653
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111637806
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111637522
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111637508

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 111637663) is 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCC1CCCN(C)C1c1cccc(Cl)c1.I.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is GHEMYXNWCQGKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4.HI/c1-4-10-21-18(20-2)22-13-15-8-6-11-23(3)17(15)14-7-5-9-16(19)12-14;/h4-5,7,9,12,15,17H,1,6,8,10-11,13H2,2-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 462.81 g/mol, XLogP of 3.69, 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)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111637663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).