1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine

C24H31N5O3 — CID 111875539

IUPAC1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1noc(CCN/C(=N\CCCOc2ccccc2)Nc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C24H31N5O3/c1-18(2)31-22-12-10-20(11-13-22)28-24(26-16-14-23-27-19(3)29-32-23)25-15-7-17-30-21-8-5-4-6-9-21/h4-6,8-13,18H,7,14-17H2,1-3H3,(H2,25,26,28)
InChIKeyJVCSFVFAWODRRP-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.23
Rot. Bonds11

About 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine

1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111875539) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111875539
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1noc(CCN/C(=N\CCCOc2ccccc2)Nc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C24H31N5O3/c1-18(2)31-22-12-10-20(11-13-22)28-24(26-16-14-23-27-19(3)29-32-23)25-15-7-17-30-21-8-5-4-6-9-21/h4-6,8-13,18H,7,14-17H2,1-3H3,(H2,25,26,28)
InChIKeyJVCSFVFAWODRRP-UHFFFAOYSA-N
XLogP4.23
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine 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

2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111865444
N-tert-butyl-2-[[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111866939
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403504
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenoxyethyl)guanidine
CID 111006261
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111198496
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861645
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
N-tert-butyl-2-[[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide
CID 111866824
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277118
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 103901506
2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871859

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine (CID 111875539) is 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine is Cc1noc(CCN/C(=N\CCCOc2ccccc2)Nc2ccc(OC(C)C)cc2)n1.
What is the InChIKey of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is JVCSFVFAWODRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-18(2)31-22-12-10-20(11-13-22)28-24(26-16-14-23-27-19(3)29-32-23)25-15-7-17-30-21-8-5-4-6-9-21/h4-6,8-13,18H,7,14-17H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine?
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 437.54 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenoxypropyl)-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111875539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).