1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C24H35IN4O — CID 109403940

IUPAC1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCc1ccncc1C.I
InChIInChI=1S/C24H34N4O.HI/c1-4-26-24(27-14-12-20-11-13-25-16-19(20)3)28-17-22-6-5-15-29-23(22)21-9-7-18(2)8-10-21;/h7-11,13,16,22-23H,4-6,12,14-15,17H2,1-3H3,(H2,26,27,28);1H
InChIKeyXCKSJKKVVAYRRO-UHFFFAOYSA-N
MW522.48 g/mol
LogP4.58
Rot. Bonds7

About 1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109403940) has the molecular formula C24H35IN4O and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109403940
Molecular FormulaC24H35IN4O
Molecular Weight522.48 g/mol
Exact Mass522.19
IUPAC Name1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCc1ccncc1C.I
InChIInChI=1S/C24H34N4O.HI/c1-4-26-24(27-14-12-20-11-13-25-16-19(20)3)28-17-22-6-5-15-29-23(22)21-9-7-18(2)8-10-21;/h7-11,13,16,22-23H,4-6,12,14-15,17H2,1-3H3,(H2,26,27,28);1H
InChIKeyXCKSJKKVVAYRRO-UHFFFAOYSA-N
XLogP4.58
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
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'}

Analyze 1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111620047
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620643
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619452
3-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111620789
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620469
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619977
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619988
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619978
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619611
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
methyl 6-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]hexanoate
CID 111620384
3-ethyl-1,1-dimethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620530

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109403940) is 1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCc1ccncc1C.I.
What is the InChIKey of 1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is XCKSJKKVVAYRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O.HI/c1-4-26-24(27-14-12-20-11-13-25-16-19(20)3)28-17-22-6-5-15-29-23(22)21-9-7-18(2)8-10-21;/h7-11,13,16,22-23H,4-6,12,14-15,17H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109403940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).