1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C24H45IN6 — CID 111011230

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCC(c2ccccc2)N(CC)CC)CC1.I
InChIInChI=1S/C24H44N6.HI/c1-6-28-14-16-29(17-15-28)20-21(4)18-26-24(25-5)27-19-23(30(7-2)8-3)22-12-10-9-11-13-22;/h9-13,21,23H,6-8,14-20H2,1-5H3,(H2,25,26,27);1H
InChIKeySVMXROXJHSGPMW-UHFFFAOYSA-N
MW544.57 g/mol
LogP3.13
Rot. Bonds11

About 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111011230) has the molecular formula C24H45IN6 and a molecular weight of 544.57 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111011230
Molecular FormulaC24H45IN6
Molecular Weight544.57 g/mol
Exact Mass544.28
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCC(c2ccccc2)N(CC)CC)CC1.I
InChIInChI=1S/C24H44N6.HI/c1-6-28-14-16-29(17-15-28)20-21(4)18-26-24(25-5)27-19-23(30(7-2)8-3)22-12-10-9-11-13-22;/h9-13,21,23H,6-8,14-20H2,1-5H3,(H2,25,26,27);1H
InChIKeySVMXROXJHSGPMW-UHFFFAOYSA-N
XLogP3.13
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 53.13
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-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006459
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356839
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856343
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111265504
1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111010672
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111011145
1-[2-[di(propan-2-yl)amino]ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111247702
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192554
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111010682
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957096
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161790

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111011230) is 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is CCN1CCN(CC(C)CN/C(=N/C)NCC(c2ccccc2)N(CC)CC)CC1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is SVMXROXJHSGPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N6.HI/c1-6-28-14-16-29(17-15-28)20-21(4)18-26-24(25-5)27-19-23(30(7-2)8-3)22-12-10-9-11-13-22;/h9-13,21,23H,6-8,14-20H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 544.57 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111011230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).