1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C21H33IN6 — CID 111765804

IUPAC1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCn1cc(C)cn1.I
InChIInChI=1S/C21H32N6.HI/c1-3-22-21(23-11-14-27-17-18(2)15-25-27)24-16-20(26-12-7-8-13-26)19-9-5-4-6-10-19;/h4-6,9-10,15,17,20H,3,7-8,11-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyMLZMVFTUCRCSNZ-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.20
Rot. Bonds8

About 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111765804) has the molecular formula C21H33IN6 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111765804
Molecular FormulaC21H33IN6
Molecular Weight496.44 g/mol
Exact Mass496.18
IUPAC Name1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCn1cc(C)cn1.I
InChIInChI=1S/C21H32N6.HI/c1-3-22-21(23-11-14-27-17-18(2)15-25-27)24-16-20(26-12-7-8-13-26)19-9-5-4-6-10-19;/h4-6,9-10,15,17,20H,3,7-8,11-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyMLZMVFTUCRCSNZ-UHFFFAOYSA-N
XLogP3.20
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.20
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

1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326074
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111795906
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111325998
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111188142
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111278610
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326023
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326583
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326545
1-(4-ethoxybutyl)-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325893
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325999
1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191741

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111765804) is 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCn1cc(C)cn1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is MLZMVFTUCRCSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6.HI/c1-3-22-21(23-11-14-27-17-18(2)15-25-27)24-16-20(26-12-7-8-13-26)19-9-5-4-6-10-19;/h4-6,9-10,15,17,20H,3,7-8,11-14,16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111765804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).