2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide

C18H29IN4O — CID 111414872

IUPAC2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC1CCCN(C)C1c1ccc(OC)cc1.I
InChIInChI=1S/C18H28N4O.HI/c1-4-11-20-18(19)21-13-15-6-5-12-22(2)17(15)14-7-9-16(23-3)10-8-14;/h4,7-10,15,17H,1,5-6,11-13H2,2-3H3,(H3,19,20,21);1H
InChIKeyOKJMEZBFGMPMGM-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.79
Rot. Bonds6

About 2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide

2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide (PubChem CID 111414872) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
PubChem CID111414872
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC1CCCN(C)C1c1ccc(OC)cc1.I
InChIInChI=1S/C18H28N4O.HI/c1-4-11-20-18(19)21-13-15-6-5-12-22(2)17(15)14-7-9-16(23-3)10-8-14;/h4,7-10,15,17H,1,5-6,11-13H2,2-3H3,(H3,19,20,21);1H
InChIKeyOKJMEZBFGMPMGM-UHFFFAOYSA-N
XLogP2.79
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111814537
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111814515
2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine
CID 111814540
1-cyclopropyl-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111790864
2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-(3-methylphenyl)guanidine
CID 111814512
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111814516
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111797539
1-butyl-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111815131
1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111796464
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
CID 111797540
1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111796465
1-(3-ethoxypropyl)-2-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine
CID 111815094

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide (CID 111414872) is 2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/CC1CCCN(C)C1c1ccc(OC)cc1.I.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is OKJMEZBFGMPMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-4-11-20-18(19)21-13-15-6-5-12-22(2)17(15)14-7-9-16(23-3)10-8-14;/h4,7-10,15,17H,1,5-6,11-13H2,2-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide?
2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111414872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).