N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide

C16H23N3O — CID 111810182

IUPACN'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide
SMILESC=CCOc1ccccc1C/N=C(\N)N1CCCCC1
InChIInChI=1S/C16H23N3O/c1-2-12-20-15-9-5-4-8-14(15)13-18-16(17)19-10-6-3-7-11-19/h2,4-5,8-9H,1,3,6-7,10-13H2,(H2,17,18)
InChIKeyXPNFIPXDEQKKHW-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.55
Rot. Bonds5

About N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide

N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide (PubChem CID 111810182) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide
PubChem CID111810182
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide
SMILESC=CCOc1ccccc1C/N=C(\N)N1CCCCC1
InChIInChI=1S/C16H23N3O/c1-2-12-20-15-9-5-4-8-14(15)13-18-16(17)19-10-6-3-7-11-19/h2,4-5,8-9H,1,3,6-7,10-13H2,(H2,17,18)
InChIKeyXPNFIPXDEQKKHW-UHFFFAOYSA-N
XLogP2.55
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111077066
N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111810199
N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111084050
N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111821179
N'-[(2-cyclobutyloxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111816443
N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111084139
N'-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111084138
N'-[[2-(hydroxymethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111077355
N'-[[2-(methoxymethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111053986
1-tert-butyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810192
1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810186
N'-[(2-ethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111044308

Frequently Asked Questions

What is the IUPAC name of N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide?
The IUPAC name of N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide (CID 111810182) is N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide is C=CCOc1ccccc1C/N=C(\N)N1CCCCC1.
What is the InChIKey of N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide?
The InChIKey is XPNFIPXDEQKKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-12-20-15-9-5-4-8-14(15)13-18-16(17)19-10-6-3-7-11-19/h2,4-5,8-9H,1,3,6-7,10-13H2,(H2,17,18).
What are the key properties of N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide?
N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide has a molecular weight of 273.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111810182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).