1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide

C21H46IN5O — CID 111718139

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C21H45N5O.HI/c1-7-22-21(23-11-10-20(18(4)5)27-9-3)24-16-19(6)17-26-14-12-25(8-2)13-15-26;/h18-20H,7-17H2,1-6H3,(H2,22,23,24);1H
InChIKeyRMVMPBLEOWISES-UHFFFAOYSA-N
MW511.54 g/mol
LogP2.88
Rot. Bonds12

About 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111718139) has the molecular formula C21H46IN5O and a molecular weight of 511.54 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
PubChem CID111718139
Molecular FormulaC21H46IN5O
Molecular Weight511.54 g/mol
Exact Mass511.27
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C21H45N5O.HI/c1-7-22-21(23-11-10-20(18(4)5)27-9-3)24-16-19(6)17-26-14-12-25(8-2)13-15-26;/h18-20H,7-17H2,1-6H3,(H2,22,23,24);1H
InChIKeyRMVMPBLEOWISES-UHFFFAOYSA-N
XLogP2.88
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 52.88
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-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111248422
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127335
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111717868
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111718390
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111718204
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111246298
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111718875
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111717167
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417084
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-(2-ethoxyethyl)-3-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111897085
1-cyclopentyl-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110992426

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide (CID 111718139) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(CC)CC1)NCCC(OCC)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
The InChIKey is RMVMPBLEOWISES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N5O.HI/c1-7-22-21(23-11-10-20(18(4)5)27-9-3)24-16-19(6)17-26-14-12-25(8-2)13-15-26;/h18-20H,7-17H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 511.54 g/mol, XLogP of 2.88, 12 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-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111718139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).