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

C22H35IN6 — CID 111583771

IUPAC2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)NCCCn1cc(C)cn1.I
InChIInChI=1S/C22H34N6.HI/c1-3-23-22(24-12-8-14-28-17-19(2)15-26-28)25-16-21-11-7-13-27(21)18-20-9-5-4-6-10-20;/h4-6,9-10,15,17,21H,3,7-8,11-14,16,18H2,1-2H3,(H2,23,24,25);1H
InChIKeyDOGDPTYEAFZBOC-UHFFFAOYSA-N
MW510.47 g/mol
LogP3.42
Rot. Bonds9

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

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111583771) has the molecular formula C22H35IN6 and a molecular weight of 510.47 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111583771
Molecular FormulaC22H35IN6
Molecular Weight510.47 g/mol
Exact Mass510.20
IUPAC Name2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)NCCCn1cc(C)cn1.I
InChIInChI=1S/C22H34N6.HI/c1-3-23-22(24-12-8-14-28-17-19(2)15-26-28)25-16-21-11-7-13-27(21)18-20-9-5-4-6-10-20;/h4-6,9-10,15,17,21H,3,7-8,11-14,16,18H2,1-2H3,(H2,23,24,25);1H
InChIKeyDOGDPTYEAFZBOC-UHFFFAOYSA-N
XLogP3.42
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111985241
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111583708
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986358
methyl 5-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111583883
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583719
2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146685
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111583784
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111583369
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111583037
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
CID 111583996
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111583489
N-[2-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111583011

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (CID 111583771) is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1Cc1ccccc1)NCCCn1cc(C)cn1.I.
What is the InChIKey of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is DOGDPTYEAFZBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6.HI/c1-3-23-22(24-12-8-14-28-17-19(2)15-26-28)25-16-21-11-7-13-27(21)18-20-9-5-4-6-10-20;/h4-6,9-10,15,17,21H,3,7-8,11-14,16,18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 510.47 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111583771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).