1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

C24H44IN5O — CID 111718781

IUPAC1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1ccc(CN2CCN(CC)CC2)cc1)C(C)C.I
InChIInChI=1S/C24H43N5O.HI/c1-6-28-14-16-29(17-15-28)19-22-10-8-21(9-11-22)18-27-24(25-5)26-13-12-23(20(3)4)30-7-2;/h8-11,20,23H,6-7,12-19H2,1-5H3,(H2,25,26,27);1H
InChIKeyZBDIWFZDAZBMBA-UHFFFAOYSA-N
MW545.55 g/mol
LogP3.56
Rot. Bonds11

About 1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111718781) has the molecular formula C24H44IN5O and a molecular weight of 545.55 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111718781
Molecular FormulaC24H44IN5O
Molecular Weight545.55 g/mol
Exact Mass545.26
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1ccc(CN2CCN(CC)CC2)cc1)C(C)C.I
InChIInChI=1S/C24H43N5O.HI/c1-6-28-14-16-29(17-15-28)19-22-10-8-21(9-11-22)18-27-24(25-5)26-13-12-23(20(3)4)30-7-2;/h8-11,20,23H,6-7,12-19H2,1-5H3,(H2,25,26,27);1H
InChIKeyZBDIWFZDAZBMBA-UHFFFAOYSA-N
XLogP3.56
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 53.56
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'}

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Related Compounds

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111718708
1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111718783
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718715
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718716
1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111717812
1-[(4-cyanophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718336
methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111718291
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111717593
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111716942
4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111718590
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,3-dimethylguanidine
CID 110915941

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111718781) is 1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is CCOC(CCN/C(=N\C)NCc1ccc(CN2CCN(CC)CC2)cc1)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZBDIWFZDAZBMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O.HI/c1-6-28-14-16-29(17-15-28)19-22-10-8-21(9-11-22)18-27-24(25-5)26-13-12-23(20(3)4)30-7-2;/h8-11,20,23H,6-7,12-19H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 545.55 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111718781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).