1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

C20H37IN6 — CID 111292654

IUPAC1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C20H36N6.HI/c1-3-21-19(22-14-18-15-24-25(2)16-18)23-17-20(10-6-4-7-11-20)26-12-8-5-9-13-26;/h15-16H,3-14,17H2,1-2H3,(H2,21,22,23);1H
InChIKeyKOTJDOQPBUNOJZ-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.28
Rot. Bonds6

About 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111292654) has the molecular formula C20H37IN6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111292654
Molecular FormulaC20H37IN6
Molecular Weight488.46 g/mol
Exact Mass488.21
IUPAC Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C20H36N6.HI/c1-3-21-19(22-14-18-15-24-25(2)16-18)23-17-20(10-6-4-7-11-20)26-12-8-5-9-13-26;/h15-16H,3-14,17H2,1-2H3,(H2,21,22,23);1H
InChIKeyKOTJDOQPBUNOJZ-UHFFFAOYSA-N
XLogP3.28
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292655
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111656715
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292474
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111321221
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111990509
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637119
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
3-[[[ethylamino-[(1-piperidin-1-ylcyclohexyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111292290
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125027
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111989554
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111998035
1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939351

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111292654) is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCC1(N2CCCCC2)CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is KOTJDOQPBUNOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6.HI/c1-3-21-19(22-14-18-15-24-25(2)16-18)23-17-20(10-6-4-7-11-20)26-12-8-5-9-13-26;/h15-16H,3-14,17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111292654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).