1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

C21H35N3O2 — CID 111619452

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCCOCC
InChIInChI=1S/C21H35N3O2/c1-4-22-21(23-13-7-14-25-5-2)24-16-19-8-6-15-26-20(19)18-11-9-17(3)10-12-18/h9-12,19-20H,4-8,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyARHBKGSIAGFFBE-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.44
Rot. Bonds9

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

1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 111619452) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
PubChem CID111619452
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCCOCC
InChIInChI=1S/C21H35N3O2/c1-4-22-21(23-13-7-14-25-5-2)24-16-19-8-6-15-26-20(19)18-11-9-17(3)10-12-18/h9-12,19-20H,4-8,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyARHBKGSIAGFFBE-UHFFFAOYSA-N
XLogP3.44
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619611
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620469
methyl 6-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]hexanoate
CID 111620384
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111401001
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111620047
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619978
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
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-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403940
3-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111620789
1-ethyl-2-[(2-phenyloxolan-3-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111620814

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 111619452) is 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is CCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The InChIKey is ARHBKGSIAGFFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-4-22-21(23-13-7-14-25-5-2)24-16-19-8-6-15-26-20(19)18-11-9-17(3)10-12-18/h9-12,19-20H,4-8,13-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 361.53 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 111619452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).