2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C24H39IN6 — CID 109402504

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C24H38N6.HI/c1-5-21-20(22(6-2)29(4)28-21)17-26-24(25-7-3)27-18-23(30-15-11-12-16-30)19-13-9-8-10-14-19;/h8-10,13-14,23H,5-7,11-12,15-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyCBYAIXWCMUVXPH-UHFFFAOYSA-N
MW538.52 g/mol
LogP4.06
Rot. Bonds9

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 109402504) has the molecular formula C24H39IN6 and a molecular weight of 538.52 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID109402504
Molecular FormulaC24H39IN6
Molecular Weight538.52 g/mol
Exact Mass538.23
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C24H38N6.HI/c1-5-21-20(22(6-2)29(4)28-21)17-26-24(25-7-3)27-18-23(30-15-11-12-16-30)19-13-9-8-10-14-19;/h8-10,13-14,23H,5-7,11-12,15-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyCBYAIXWCMUVXPH-UHFFFAOYSA-N
XLogP4.06
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 54.06
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-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326789
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 109400756
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111964887
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326324
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326719
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 109402747
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-phenylpiperidin-4-yl)guanidine
CID 109405327
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109401030
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 109404545
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326688
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109401055

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 109402504) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1c(CC)nn(C)c1CC)NCC(c1ccccc1)N1CCCC1.I.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is CBYAIXWCMUVXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6.HI/c1-5-21-20(22(6-2)29(4)28-21)17-26-24(25-7-3)27-18-23(30-15-11-12-16-30)19-13-9-8-10-14-19;/h8-10,13-14,23H,5-7,11-12,15-18H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 538.52 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109402504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).