1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C15H27IN6O — CID 111146272

IUPAC1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCn1ccnc1.I
InChIInChI=1S/C15H26N6O.HI/c1-2-17-15(19-8-12-20-11-7-16-13-20)18-6-4-10-21-9-3-5-14(21)22;/h7,11,13H,2-6,8-10,12H2,1H3,(H2,17,18,19);1H
InChIKeyWSLMUURYHNVPDV-UHFFFAOYSA-N
MW434.33 g/mol
LogP1.07
Rot. Bonds8

About 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146272) has the molecular formula C15H27IN6O and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111146272
Molecular FormulaC15H27IN6O
Molecular Weight434.33 g/mol
Exact Mass434.13
IUPAC Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCn1ccnc1.I
InChIInChI=1S/C15H26N6O.HI/c1-2-17-15(19-8-12-20-11-7-16-13-20)18-6-4-10-21-9-3-5-14(21)22;/h7,11,13H,2-6,8-10,12H2,1H3,(H2,17,18,19);1H
InChIKeyWSLMUURYHNVPDV-UHFFFAOYSA-N
XLogP1.07
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 51.07
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'}

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Related Compounds

1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146361
1-[2-(diethylamino)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147916
1-ethyl-2-hexyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111160602
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147172
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975814
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111348128
tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886454
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147742
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111147545
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111146631
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147612

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146272) is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCn1ccnc1.I.
What is the InChIKey of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is WSLMUURYHNVPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O.HI/c1-2-17-15(19-8-12-20-11-7-16-13-20)18-6-4-10-21-9-3-5-14(21)22;/h7,11,13H,2-6,8-10,12H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 434.33 g/mol, XLogP of 1.07, 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-imidazol-1-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).