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

C17H33IN6 — CID 111321221

IUPAC1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C17H32N6.HI/c1-5-18-16(19-11-15-12-21-22(4)13-15)20-14-17(2,3)23-9-7-6-8-10-23;/h12-13H,5-11,14H2,1-4H3,(H2,18,19,20);1H
InChIKeyZMEPEQHEYISUMJ-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.36
Rot. Bonds6

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

1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111321221) has the molecular formula C17H33IN6 and a molecular weight of 448.40 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111321221
Molecular FormulaC17H33IN6
Molecular Weight448.40 g/mol
Exact Mass448.18
IUPAC Name1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C17H32N6.HI/c1-5-18-16(19-11-15-12-21-22(4)13-15)20-14-17(2,3)23-9-7-6-8-10-23;/h12-13H,5-11,14H2,1-4H3,(H2,18,19,20);1H
InChIKeyZMEPEQHEYISUMJ-UHFFFAOYSA-N
XLogP2.36
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.36
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-[(6-methoxy-3-pyridinyl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320397
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551678
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292655
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111515570
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111320572
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111320725
4-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111320298
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125027
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111527776

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111321221) is 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZMEPEQHEYISUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6.HI/c1-5-18-16(19-11-15-12-21-22(4)13-15)20-14-17(2,3)23-9-7-6-8-10-23;/h12-13H,5-11,14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 448.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111321221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).