2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine

C21H26N4O — CID 111080441

IUPAC2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine
SMILESN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCCc1ccccc1
InChIInChI=1S/C21H26N4O/c22-21(23-14-13-17-6-2-1-3-7-17)24-16-18-9-11-19(12-10-18)25-15-5-4-8-20(25)26/h1-3,6-7,9-12H,4-5,8,13-16H2,(H3,22,23,24)
InChIKeyRTHLRSIHAUXOHH-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.85
Rot. Bonds6

About 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine

2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine (PubChem CID 111080441) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine
PubChem CID111080441
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine
SMILESN/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCCc1ccccc1
InChIInChI=1S/C21H26N4O/c22-21(23-14-13-17-6-2-1-3-7-17)24-16-18-9-11-19(12-10-18)25-15-5-4-8-20(25)26/h1-3,6-7,9-12H,4-5,8,13-16H2,(H3,22,23,24)
InChIKeyRTHLRSIHAUXOHH-UHFFFAOYSA-N
XLogP2.85
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080445
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198560
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036513
1-(2-methoxyphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080425
1-(3-ethylphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111080466
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110893074
1-(2-phenylethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063314
1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036508
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111213185
2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080480
N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-2-phenylacetamide
CID 70004760
1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111071760

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
The IUPAC name of 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine (CID 111080441) is 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine is N/C(=N\Cc1ccc(N2CCCCC2=O)cc1)NCCc1ccccc1.
What is the InChIKey of 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
The InChIKey is RTHLRSIHAUXOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c22-21(23-14-13-17-6-2-1-3-7-17)24-16-18-9-11-19(12-10-18)25-15-5-4-8-20(25)26/h1-3,6-7,9-12H,4-5,8,13-16H2,(H3,22,23,24).
What are the key properties of 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine has a molecular weight of 350.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)guanidine is sourced from PubChem (CID 111080441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).