1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C26H33N5O2 — CID 111553367

IUPAC1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C26H33N5O2/c1-27-26(28-17-22-19-33-25(30-22)21-9-5-3-6-10-21)29-18-24(31-15-7-4-8-16-31)20-11-13-23(32-2)14-12-20/h3,5-6,9-14,19,24H,4,7-8,15-18H2,1-2H3,(H2,27,28,29)
InChIKeyIDDXPYXWIGGEBV-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.24
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111553367) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111553367
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C26H33N5O2/c1-27-26(28-17-22-19-33-25(30-22)21-9-5-3-6-10-21)29-18-24(31-15-7-4-8-16-31)20-11-13-23(32-2)14-12-20/h3,5-6,9-14,19,24H,4,7-8,15-18H2,1-2H3,(H2,27,28,29)
InChIKeyIDDXPYXWIGGEBV-UHFFFAOYSA-N
XLogP4.24
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]guanidine
CID 111784067
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308704
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111346870
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949295
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553425
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111553621
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707361
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553085
1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980534
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111292004
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111308686
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111308989

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111553367) is 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is C/N=C(\NCc1coc(-c2ccccc2)n1)NCC(c1ccc(OC)cc1)N1CCCCC1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is IDDXPYXWIGGEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-27-26(28-17-22-19-33-25(30-22)21-9-5-3-6-10-21)29-18-24(31-15-7-4-8-16-31)20-11-13-23(32-2)14-12-20/h3,5-6,9-14,19,24H,4,7-8,15-18H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 447.58 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111553367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).