1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C22H32N4O2 — CID 111587151

IUPAC1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC1(c2ccccc2OC)CCCC1
InChIInChI=1S/C22H32N4O2/c1-16(2)19-13-17(28-26-19)14-24-21(23-3)25-15-22(11-7-8-12-22)18-9-5-6-10-20(18)27-4/h5-6,9-10,13,16H,7-8,11-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyLTEBVXOSIOHTEY-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.98
Rot. Bonds7

About 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111587151) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111587151
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC1(c2ccccc2OC)CCCC1
InChIInChI=1S/C22H32N4O2/c1-16(2)19-13-17(28-26-19)14-24-21(23-3)25-15-22(11-7-8-12-22)18-9-5-6-10-20(18)27-4/h5-6,9-10,13,16H,7-8,11-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyLTEBVXOSIOHTEY-UHFFFAOYSA-N
XLogP3.98
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.98
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

2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585879
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586400
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586522
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585589
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967683
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585141
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952672
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111676412
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585520
2-methyl-1-[2-(2-phenylphenoxy)ethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585365
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584690

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111587151) is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is C/N=C(\NCc1cc(C(C)C)no1)NCC1(c2ccccc2OC)CCCC1.
What is the InChIKey of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is LTEBVXOSIOHTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-16(2)19-13-17(28-26-19)14-24-21(23-3)25-15-22(11-7-8-12-22)18-9-5-6-10-20(18)27-4/h5-6,9-10,13,16H,7-8,11-12,14-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-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 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111587151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).