1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

C22H38IN3O2 — CID 111712526

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C22H37N3O2.HI/c1-3-9-18(13-14-26)16-24-22(23-4-2)25-17-20-12-8-15-27-21(20)19-10-6-5-7-11-19;/h5-7,10-11,18,20-21,26H,3-4,8-9,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyZQMNUVLDQVFSJQ-UHFFFAOYSA-N
MW503.47 g/mol
LogP4.13
Rot. Bonds10

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111712526) has the molecular formula C22H38IN3O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111712526
Molecular FormulaC22H38IN3O2
Molecular Weight503.47 g/mol
Exact Mass503.20
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C22H37N3O2.HI/c1-3-9-18(13-14-26)16-24-22(23-4-2)25-17-20-12-8-15-27-21(20)19-10-6-5-7-11-19;/h5-7,10-11,18,20-21,26H,3-4,8-9,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyZQMNUVLDQVFSJQ-UHFFFAOYSA-N
XLogP4.13
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111935591
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703780
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110938907
N-tert-butyl-2-[[ethylamino-[(2-phenyloxan-3-yl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111383507
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940273
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111663622
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620945
N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 109420088

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 111712526) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCC1CCCOC1c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZQMNUVLDQVFSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2.HI/c1-3-9-18(13-14-26)16-24-22(23-4-2)25-17-20-12-8-15-27-21(20)19-10-6-5-7-11-19;/h5-7,10-11,18,20-21,26H,3-4,8-9,12-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111712526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).