1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

C26H34N4O2 — CID 110995387

IUPAC1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(C2(CN/C(=N\C)NCCc3c[nH]c4ccccc34)CCOCC2)cc1
InChIInChI=1S/C26H34N4O2/c1-3-32-22-10-8-21(9-11-22)26(13-16-31-17-14-26)19-30-25(27-2)28-15-12-20-18-29-24-7-5-4-6-23(20)24/h4-11,18,29H,3,12-17,19H2,1-2H3,(H2,27,28,30)
InChIKeyGUPVPJJRCSCIDA-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.02
Rot. Bonds8

About 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 110995387) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID110995387
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(C2(CN/C(=N\C)NCCc3c[nH]c4ccccc34)CCOCC2)cc1
InChIInChI=1S/C26H34N4O2/c1-3-32-22-10-8-21(9-11-22)26(13-16-31-17-14-26)19-30-25(27-2)28-15-12-20-18-29-24-7-5-4-6-23(20)24/h4-11,18,29H,3,12-17,19H2,1-2H3,(H2,27,28,30)
InChIKeyGUPVPJJRCSCIDA-UHFFFAOYSA-N
XLogP4.02
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111887995
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354194
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111887994
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111888124
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939321
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222810
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216268
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111880645
1-[(3-chlorophenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111176891
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249831
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (CID 110995387) is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is CCOc1ccc(C2(CN/C(=N\C)NCCc3c[nH]c4ccccc34)CCOCC2)cc1.
What is the InChIKey of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is GUPVPJJRCSCIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-3-32-22-10-8-21(9-11-22)26(13-16-31-17-14-26)19-30-25(27-2)28-15-12-20-18-29-24-7-5-4-6-23(20)24/h4-11,18,29H,3,12-17,19H2,1-2H3,(H2,27,28,30).
What are the key properties of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 434.58 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110995387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).