1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine

C20H36N4O3 — CID 111717408

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCCOC)NCCC(OCC)C(C)C
InChIInChI=1S/C20H36N4O3/c1-6-21-20(23-12-10-18(16(3)4)26-7-2)24-15-17-9-8-11-22-19(17)27-14-13-25-5/h8-9,11,16,18H,6-7,10,12-15H2,1-5H3,(H2,21,23,24)
InChIKeyLUBXAEXUJUWAHS-UHFFFAOYSA-N
MW380.53 g/mol
LogP2.61
Rot. Bonds13

About 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111717408) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111717408
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCCOC)NCCC(OCC)C(C)C
InChIInChI=1S/C20H36N4O3/c1-6-21-20(23-12-10-18(16(3)4)26-7-2)24-15-17-9-8-11-22-19(17)27-14-13-25-5/h8-9,11,16,18H,6-7,10,12-15H2,1-5H3,(H2,21,23,24)
InChIKeyLUBXAEXUJUWAHS-UHFFFAOYSA-N
XLogP2.61
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111717425
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939194
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204299
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939813
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651159
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968506
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111575525
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine
CID 111217713
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588756
1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111717621
1-cyclopropyl-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110988171
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111718617

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine (CID 111717408) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccnc1OCCOC)NCCC(OCC)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is LUBXAEXUJUWAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-6-21-20(23-12-10-18(16(3)4)26-7-2)24-15-17-9-8-11-22-19(17)27-14-13-25-5/h8-9,11,16,18H,6-7,10,12-15H2,1-5H3,(H2,21,23,24).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 380.53 g/mol, XLogP of 2.61, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111717408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).