1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C22H32N4O2 — CID 111587591

IUPAC1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC2CCCC2)cc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C22H32N4O2/c1-16(2)21-14-20(28-26-21)15-25-22(23-3)24-13-12-17-8-10-19(11-9-17)27-18-6-4-5-7-18/h8-11,14,16,18H,4-7,12-13,15H2,1-3H3,(H2,23,24,25)
InChIKeyZETZNTYTOUBPFQ-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.03
Rot. Bonds8

About 1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111587591) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111587591
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC2CCCC2)cc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C22H32N4O2/c1-16(2)21-14-20(28-26-21)15-25-22(23-3)24-13-12-17-8-10-19(11-9-17)27-18-6-4-5-7-18/h8-11,14,16,18H,4-7,12-13,15H2,1-3H3,(H2,23,24,25)
InChIKeyZETZNTYTOUBPFQ-UHFFFAOYSA-N
XLogP4.03
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584498
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587186
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586118
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111585083
1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227776
1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522593
2-methyl-1-[3-(2-phenylethoxy)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587294
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585523
1-[2-(4-cyclopentyloxyphenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895903
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587400
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585157
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584562

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111587591) is 1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is C/N=C(/NCCc1ccc(OC2CCCC2)cc1)NCc1cc(C(C)C)no1.
What is the InChIKey of 1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is ZETZNTYTOUBPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-16(2)21-14-20(28-26-21)15-25-22(23-3)24-13-12-17-8-10-19(11-9-17)27-18-6-4-5-7-18/h8-11,14,16,18H,4-7,12-13,15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 384.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111587591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).