1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

C22H34IN7O2 — CID 109387310

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C22H33N7O2.HI/c1-6-9-23-22(24-15-21-27-26-16(2)28(21)3)25-17-7-10-29(11-8-17)18-12-19(30-4)14-20(13-18)31-5;/h6,12-14,17H,1,7-11,15H2,2-5H3,(H2,23,24,25);1H
InChIKeyBWFOXCMFBBIKEM-UHFFFAOYSA-N
MW555.47 g/mol
LogP2.65
Rot. Bonds8

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 109387310) has the molecular formula C22H34IN7O2 and a molecular weight of 555.47 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID109387310
Molecular FormulaC22H34IN7O2
Molecular Weight555.47 g/mol
Exact Mass555.18
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C22H33N7O2.HI/c1-6-9-23-22(24-15-21-27-26-16(2)28(21)3)25-17-7-10-29(11-8-17)18-12-19(30-4)14-20(13-18)31-5;/h6,12-14,17H,1,7-11,15H2,2-5H3,(H2,23,24,25);1H
InChIKeyBWFOXCMFBBIKEM-UHFFFAOYSA-N
XLogP2.65
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-butyl-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109388135
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018155
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111922607
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 109387422
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111346634
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540683
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109387910
ethyl 4-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329703
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111316196
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109387266
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737316

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 109387310) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is BWFOXCMFBBIKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2.HI/c1-6-9-23-22(24-15-21-27-26-16(2)28(21)3)25-17-7-10-29(11-8-17)18-12-19(30-4)14-20(13-18)31-5;/h6,12-14,17H,1,7-11,15H2,2-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 555.47 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 109387310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).