1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine

C25H36N4O3 — CID 111644354

IUPAC1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NCCCOCC1CCOCC1
InChIInChI=1S/C25H36N4O3/c1-2-26-25(28-14-7-15-31-19-22-11-16-30-17-12-22)29-18-23-10-6-13-27-24(23)32-20-21-8-4-3-5-9-21/h3-6,8-10,13,22H,2,7,11-12,14-20H2,1H3,(H2,26,28,29)
InChIKeyWHZHREPHUVWQIY-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.55
Rot. Bonds12

About 1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine

1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111644354) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
PubChem CID111644354
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NCCCOCC1CCOCC1
InChIInChI=1S/C25H36N4O3/c1-2-26-25(28-14-7-15-31-19-22-11-16-30-17-12-22)29-18-23-10-6-13-27-24(23)32-20-21-8-4-3-5-9-21/h3-6,8-10,13,22H,2,7,11-12,14-20H2,1H3,(H2,26,28,29)
InChIKeyWHZHREPHUVWQIY-UHFFFAOYSA-N
XLogP3.55
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.55
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

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644707
1-[3-(cyclopropylmethoxy)propyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 111390609
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928178
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111628500
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643385
1-cyclopentyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110989697
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642119
1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111179842
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645450
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647302
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111392144

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine (CID 111644354) is 1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1cccnc1OCc1ccccc1)NCCCOCC1CCOCC1.
What is the InChIKey of 1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is WHZHREPHUVWQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-2-26-25(28-14-7-15-31-19-22-11-16-30-17-12-22)29-18-23-10-6-13-27-24(23)32-20-21-8-4-3-5-9-21/h3-6,8-10,13,22H,2,7,11-12,14-20H2,1H3,(H2,26,28,29).
What are the key properties of 1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 440.59 g/mol, XLogP of 3.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111644354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).