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

C21H40IN7 — CID 111497808

IUPAC3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C21H39N7.HI/c1-5-22-20(26(3)16-19-15-24-27(4)17-19)23-18-21(9-13-25(2)14-10-21)28-11-7-6-8-12-28;/h15,17H,5-14,16,18H2,1-4H3,(H,22,23);1H
InChIKeyPVFISUFCUBWFPH-UHFFFAOYSA-N
MW517.50 g/mol
LogP2.39
Rot. Bonds6

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

3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111497808) has the molecular formula C21H40IN7 and a molecular weight of 517.50 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111497808
Molecular FormulaC21H40IN7
Molecular Weight517.50 g/mol
Exact Mass517.24
IUPAC Name3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C21H39N7.HI/c1-5-22-20(26(3)16-19-15-24-27(4)17-19)23-18-21(9-13-25(2)14-10-21)28-11-7-6-8-12-28;/h15,17H,5-14,16,18H2,1-4H3,(H,22,23);1H
InChIKeyPVFISUFCUBWFPH-UHFFFAOYSA-N
XLogP2.39
TPSA51.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119133157
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497797
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497584
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292474
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289906
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292655
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 75421191
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517696
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111158855
3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111367284
1-[[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111983232

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111497808) is 3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N(C)Cc1cnn(C)c1.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is PVFISUFCUBWFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7.HI/c1-5-22-20(26(3)16-19-15-24-27(4)17-19)23-18-21(9-13-25(2)14-10-21)28-11-7-6-8-12-28;/h15,17H,5-14,16,18H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111497808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).