2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C25H41N3O4 — CID 111408913

IUPAC2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NCCCOCC1CCCO1
InChIInChI=1S/C25H41N3O4/c1-3-26-24(27-14-6-15-30-19-23-7-5-16-32-23)28-20-25(12-17-29-18-13-25)21-8-10-22(11-9-21)31-4-2/h8-11,23H,3-7,12-20H2,1-2H3,(H2,26,27,28)
InChIKeySBKHDCBAHZNNCN-UHFFFAOYSA-N
MW447.62 g/mol
LogP3.27
Rot. Bonds12

About 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111408913) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111408913
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Name2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NCCCOCC1CCCO1
InChIInChI=1S/C25H41N3O4/c1-3-26-24(27-14-6-15-30-19-23-7-5-16-32-23)28-20-25(12-17-29-18-13-25)21-8-10-22(11-9-21)31-4-2/h8-11,23H,3-7,12-20H2,1-2H3,(H2,26,27,28)
InChIKeySBKHDCBAHZNNCN-UHFFFAOYSA-N
XLogP3.27
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.27
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-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645524
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111399655
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111392614
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124129
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111797954
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111648476
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402053
1-tert-butyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110964384
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111124128
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644607
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643425

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111408913) is 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CC1(c2ccc(OCC)cc2)CCOCC1)NCCCOCC1CCCO1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is SBKHDCBAHZNNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-3-26-24(27-14-6-15-30-19-23-7-5-16-32-23)28-20-25(12-17-29-18-13-25)21-8-10-22(11-9-21)31-4-2/h8-11,23H,3-7,12-20H2,1-2H3,(H2,26,27,28).
What are the key properties of 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 447.62 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111408913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).