1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

C25H40N4O3 — CID 111348458

IUPAC1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCCN1CCCCCC1=O
InChIInChI=1S/C25H40N4O3/c1-3-26-24(27-15-7-17-29-16-6-4-5-8-23(29)30)28-20-25(13-18-32-19-14-25)21-9-11-22(31-2)12-10-21/h9-12H,3-8,13-20H2,1-2H3,(H2,26,27,28)
InChIKeyUXYBALVDZCYDKF-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.09
Rot. Bonds9

About 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111348458) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111348458
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCCN1CCCCCC1=O
InChIInChI=1S/C25H40N4O3/c1-3-26-24(27-15-7-17-29-16-6-4-5-8-23(29)30)28-20-25(13-18-32-19-14-25)21-9-11-22(31-2)12-10-21/h9-12H,3-8,13-20H2,1-2H3,(H2,26,27,28)
InChIKeyUXYBALVDZCYDKF-UHFFFAOYSA-N
XLogP3.09
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111761248
1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146886
1-ethyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347885
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198438
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111292205
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348076
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402053
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111588845
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348075
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147483
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111796399

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111348458) is 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCCN1CCCCCC1=O.
What is the InChIKey of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is UXYBALVDZCYDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-3-26-24(27-15-7-17-29-16-6-4-5-8-23(29)30)28-20-25(13-18-32-19-14-25)21-9-11-22(31-2)12-10-21/h9-12H,3-8,13-20H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 444.62 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111348458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).