1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide

C22H40IN5O — CID 111607546

IUPAC1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCCCCN1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H39N5O.HI/c1-5-23-21(25-19-22(2,3)28-4)24-13-9-10-14-26-15-17-27(18-16-26)20-11-7-6-8-12-20;/h6-8,11-12H,5,9-10,13-19H2,1-4H3,(H2,23,24,25);1H
InChIKeyHPMCSORJIVZEEH-UHFFFAOYSA-N
MW517.50 g/mol
LogP3.19
Rot. Bonds10

About 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111607546) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111607546
Molecular FormulaC22H40IN5O
Molecular Weight517.50 g/mol
Exact Mass517.23
IUPAC Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)OC)NCCCCN1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H39N5O.HI/c1-5-23-21(25-19-22(2,3)28-4)24-13-9-10-14-26-15-17-27(18-16-26)20-11-7-6-8-12-20;/h6-8,11-12H,5,9-10,13-19H2,1-4H3,(H2,23,24,25);1H
InChIKeyHPMCSORJIVZEEH-UHFFFAOYSA-N
XLogP3.19
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 109417518
N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
CID 111383323
1-ethyl-3-(2-methoxyethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110940489
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111406620
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111663678
1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968947
1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111344175
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607626
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111021240
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111605681
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111280460
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111593968

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111607546) is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)OC)NCCCCN1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is HPMCSORJIVZEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-5-23-21(25-19-22(2,3)28-4)24-13-9-10-14-26-15-17-27(18-16-26)20-11-7-6-8-12-20;/h6-8,11-12H,5,9-10,13-19H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111607546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).