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

C25H35N3O2 — CID 111198438

IUPAC1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCCc1ccccc1
InChIInChI=1S/C25H35N3O2/c1-3-26-24(27-17-7-10-21-8-5-4-6-9-21)28-20-25(15-18-30-19-16-25)22-11-13-23(29-2)14-12-22/h4-6,8-9,11-14H,3,7,10,15-20H2,1-2H3,(H2,26,27,28)
InChIKeyNGWJRERBRIWUQR-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.93
Rot. Bonds9

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

1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine (PubChem CID 111198438) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine
PubChem CID111198438
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCCc1ccccc1
InChIInChI=1S/C25H35N3O2/c1-3-26-24(27-17-7-10-21-8-5-4-6-9-21)28-20-25(15-18-30-19-16-25)22-11-13-23(29-2)14-12-22/h4-6,8-9,11-14H,3,7,10,15-20H2,1-2H3,(H2,26,27,28)
InChIKeyNGWJRERBRIWUQR-UHFFFAOYSA-N
XLogP3.93
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.93
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-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111665080
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
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-(furan-2-ylmethoxy)propyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111399863
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111717420
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111340914
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348458
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110972749

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine (CID 111198438) is 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine is CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NCCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine?
The InChIKey is NGWJRERBRIWUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-3-26-24(27-17-7-10-21-8-5-4-6-9-21)28-20-25(15-18-30-19-16-25)22-11-13-23(29-2)14-12-22/h4-6,8-9,11-14H,3,7,10,15-20H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine?
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine has a molecular weight of 409.57 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111198438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).