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

C18H36IN7 — CID 111794891

IUPAC2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cnn(C)c1)N(C)C)NCC1CCCN1CC.I
InChIInChI=1S/C18H35N7.HI/c1-6-19-18(20-12-16-9-8-10-25(16)7-2)21-13-17(23(3)4)15-11-22-24(5)14-15;/h11,14,16-17H,6-10,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyPTLJRZSMPHECGG-UHFFFAOYSA-N
MW477.44 g/mol
LogP1.68
Rot. Bonds8

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

2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111794891) has the molecular formula C18H36IN7 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111794891
Molecular FormulaC18H36IN7
Molecular Weight477.44 g/mol
Exact Mass477.21
IUPAC Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cnn(C)c1)N(C)C)NCC1CCCN1CC.I
InChIInChI=1S/C18H35N7.HI/c1-6-19-18(20-12-16-9-8-10-25(16)7-2)21-13-17(23(3)4)15-11-22-24(5)14-15;/h11,14,16-17H,6-10,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyPTLJRZSMPHECGG-UHFFFAOYSA-N
XLogP1.68
TPSA60.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
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

2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794892
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111262543
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111655784
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794890
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713883
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111792877
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788322
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111791279
1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111793697
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111260497
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797601

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111794891) is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(c1cnn(C)c1)N(C)C)NCC1CCCN1CC.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is PTLJRZSMPHECGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7.HI/c1-6-19-18(20-12-16-9-8-10-25(16)7-2)21-13-17(23(3)4)15-11-22-24(5)14-15;/h11,14,16-17H,6-10,12-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 477.44 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111794891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).