1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H30IN3O3 — CID 111139530

IUPAC1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)NCC1CCCO1.I
InChIInChI=1S/C18H29N3O3.HI/c1-3-19-18(21-14-17-5-4-10-23-17)20-13-15-6-8-16(9-7-15)24-12-11-22-2;/h6-9,17H,3-5,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyIENLIZMJCRCDFS-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.56
Rot. Bonds9

About 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111139530) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111139530
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Name1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)NCC1CCCO1.I
InChIInChI=1S/C18H29N3O3.HI/c1-3-19-18(21-14-17-5-4-10-23-17)20-13-15-6-8-16(9-7-15)24-12-11-22-2;/h6-9,17H,3-5,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyIENLIZMJCRCDFS-UHFFFAOYSA-N
XLogP2.56
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.56
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-(cyclopropylmethyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870718
N-ethyl-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111137528
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111870719
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136489
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138693
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111189227
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792200
3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111004845
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111139858
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111139406
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111138481

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111139530) is 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCOC)cc1)NCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is IENLIZMJCRCDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-3-19-18(21-14-17-5-4-10-23-17)20-13-15-6-8-16(9-7-15)24-12-11-22-2;/h6-9,17H,3-5,10-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111139530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).