1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C21H35IN4O — CID 111555314

IUPAC1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC(C)CN1CCCC1.I
InChIInChI=1S/C21H34N4O.HI/c1-4-14-26-20-11-7-6-10-19(20)16-24-21(22-5-2)23-15-18(3)17-25-12-8-9-13-25;/h4,6-7,10-11,18H,1,5,8-9,12-17H2,2-3H3,(H2,22,23,24);1H
InChIKeyYWWUGESVMGSIGR-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.66
Rot. Bonds10

About 1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111555314) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111555314
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC(C)CN1CCCC1.I
InChIInChI=1S/C21H34N4O.HI/c1-4-14-26-20-11-7-6-10-19(20)16-24-21(22-5-2)23-15-18(3)17-25-12-8-9-13-25;/h4,6-7,10-11,18H,1,5,8-9,12-17H2,2-3H3,(H2,22,23,24);1H
InChIKeyYWWUGESVMGSIGR-UHFFFAOYSA-N
XLogP3.66
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.66
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555906
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131
1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259976
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111175681
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983174
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111556379
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266450
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111360411
1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555659
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556968
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111881018

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111555314) is 1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCC(C)CN1CCCC1.I.
What is the InChIKey of 1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YWWUGESVMGSIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-4-14-26-20-11-7-6-10-19(20)16-24-21(22-5-2)23-15-18(3)17-25-12-8-9-13-25;/h4,6-7,10-11,18H,1,5,8-9,12-17H2,2-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111555314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).