1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C22H38IN5O — CID 111555906

IUPAC1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC(C)N1CCN(CC)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-5-16-28-21-11-9-8-10-20(21)18-25-22(23-6-2)24-17-19(4)27-14-12-26(7-3)13-15-27;/h5,8-11,19H,1,6-7,12-18H2,2-4H3,(H2,23,24,25);1H
InChIKeyJODHLGBKFWTRMP-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.95
Rot. Bonds10

About 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111555906) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111555906
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC Name1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCC(C)N1CCN(CC)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-5-16-28-21-11-9-8-10-20(21)18-25-22(23-6-2)24-17-19(4)27-14-12-26(7-3)13-15-27;/h5,8-11,19H,1,6-7,12-18H2,2-4H3,(H2,23,24,25);1H
InChIKeyJODHLGBKFWTRMP-UHFFFAOYSA-N
XLogP2.95
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.95
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215881
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111691000
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555314
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111197621
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602576
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983168
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131
1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556956
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375532
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940393
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982732

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111555906) is 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCC(C)N1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JODHLGBKFWTRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-5-16-28-21-11-9-8-10-20(21)18-25-22(23-6-2)24-17-19(4)27-14-12-26(7-3)13-15-27;/h5,8-11,19H,1,6-7,12-18H2,2-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111555906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).