1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C23H36IN5 — CID 111852795

IUPAC1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C23H35N5.HI/c1-5-24-22(25-16-13-21-18(2)27-28(4)19(21)3)26-17-23(14-9-10-15-23)20-11-7-6-8-12-20;/h6-8,11-12H,5,9-10,13-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyRTOAZFCCCGJMGO-UHFFFAOYSA-N
MW509.48 g/mol
LogP4.26
Rot. Bonds7

About 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111852795) has the molecular formula C23H36IN5 and a molecular weight of 509.48 g/mol. Its IUPAC name is 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111852795
Molecular FormulaC23H36IN5
Molecular Weight509.48 g/mol
Exact Mass509.20
IUPAC Name1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCCC1)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C23H35N5.HI/c1-5-24-22(25-16-13-21-18(2)27-28(4)19(21)3)26-17-23(14-9-10-15-23)20-11-7-6-8-12-20;/h6-8,11-12H,5,9-10,13-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyRTOAZFCCCGJMGO-UHFFFAOYSA-N
XLogP4.26
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1-phenylcyclopentyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111852550
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-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855579
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852871
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856253
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782039
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111583784
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855145

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111852795) is 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CCCC1)NCCc1c(C)nn(C)c1C.I.
What is the InChIKey of 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is RTOAZFCCCGJMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5.HI/c1-5-24-22(25-16-13-21-18(2)27-28(4)19(21)3)26-17-23(14-9-10-15-23)20-11-7-6-8-12-20;/h6-8,11-12H,5,9-10,13-17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 509.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-phenylcyclopentyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111852795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).