2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C23H36IN7 — CID 111795370

IUPAC2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(-c2ncn[nH]2)c1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C23H35N7.HI/c1-24-22(25-16-19-9-8-10-20(15-19)21-27-18-28-29-21)26-17-23(11-4-2-5-12-23)30-13-6-3-7-14-30;/h8-10,15,18H,2-7,11-14,16-17H2,1H3,(H2,24,25,26)(H,27,28,29);1H
InChIKeyPXXWLHWKQXAJCK-UHFFFAOYSA-N
MW537.49 g/mol
LogP3.94
Rot. Bonds6

About 2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111795370) has the molecular formula C23H36IN7 and a molecular weight of 537.49 g/mol. Its IUPAC name is 2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111795370
Molecular FormulaC23H36IN7
Molecular Weight537.49 g/mol
Exact Mass537.21
IUPAC Name2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(-c2ncn[nH]2)c1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C23H35N7.HI/c1-24-22(25-16-19-9-8-10-20(15-19)21-27-18-28-29-21)26-17-23(11-4-2-5-12-23)30-13-6-3-7-14-30;/h8-10,15,18H,2-7,11-14,16-17H2,1H3,(H2,24,25,26)(H,27,28,29);1H
InChIKeyPXXWLHWKQXAJCK-UHFFFAOYSA-N
XLogP3.94
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795794
1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111791246
1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 111426908
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111877912
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796324
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292642
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497521
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111003876
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111771475
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111004492
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111795437
2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790370

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111795370) is 2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(-c2ncn[nH]2)c1)NCC1(N2CCCCC2)CCCCC1.I.
What is the InChIKey of 2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PXXWLHWKQXAJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7.HI/c1-24-22(25-16-19-9-8-10-20(15-19)21-27-18-28-29-21)26-17-23(11-4-2-5-12-23)30-13-6-3-7-14-30;/h8-10,15,18H,2-7,11-14,16-17H2,1H3,(H2,24,25,26)(H,27,28,29);1H.
What are the key properties of 2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111795370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).