2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine

C13H18N4O — CID 120606170

IUPAC2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine
SMILESN/C(=N\CC1CCCC(=O)N1)Nc1ccccc1
InChIInChI=1S/C13H18N4O/c14-13(17-10-5-2-1-3-6-10)15-9-11-7-4-8-12(18)16-11/h1-3,5-6,11H,4,7-9H2,(H,16,18)(H3,14,15,17)
InChIKeyKAEFBMXSCAKEAO-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.08
Rot. Bonds3

About 2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine

2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine (PubChem CID 120606170) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine
PubChem CID120606170
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine
SMILESN/C(=N\CC1CCCC(=O)N1)Nc1ccccc1
InChIInChI=1S/C13H18N4O/c14-13(17-10-5-2-1-3-6-10)15-9-11-7-4-8-12(18)16-11/h1-3,5-6,11H,4,7-9H2,(H,16,18)(H3,14,15,17)
InChIKeyKAEFBMXSCAKEAO-UHFFFAOYSA-N
XLogP1.08
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.08
H-Bond Donors ≤ 53
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

2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 120606169
2-[(6-oxopiperidin-2-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 120606157
2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120606178
1-cyclopropyl-2-[(6-oxopiperidin-2-yl)methyl]guanidine;hydroiodide
CID 120606223
1-cyclohexyl-2-[(6-oxopiperidin-2-yl)methyl]guanidine
CID 120606194
2-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
2-[(2-methylcyclohexyl)methyl]-1-phenylguanidine;hydroiodide
CID 110912555
2-[(2-methylcyclopropyl)methyl]-1-phenylguanidine
CID 115600996
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728
2-[[2-(methanesulfonamido)cyclohexyl]methyl]-1-phenylguanidine;hydroiodide
CID 120973222
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110912442
1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800092

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine?
The IUPAC name of 2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine (CID 120606170) is 2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine?
The canonical SMILES for 2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine is N/C(=N\CC1CCCC(=O)N1)Nc1ccccc1.
What is the InChIKey of 2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine?
The InChIKey is KAEFBMXSCAKEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-13(17-10-5-2-1-3-6-10)15-9-11-7-4-8-12(18)16-11/h1-3,5-6,11H,4,7-9H2,(H,16,18)(H3,14,15,17).
What are the key properties of 2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine?
2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine has a molecular weight of 246.31 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxopiperidin-2-yl)methyl]-1-phenylguanidine is sourced from PubChem (CID 120606170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).