N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide

C17H24IN3O2 — CID 111096768

IUPACN'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC#CCOc1cc(C/N=C(\N)N2CCCCC2)ccc1OC.I
InChIInChI=1S/C17H23N3O2.HI/c1-3-11-22-16-12-14(7-8-15(16)21-2)13-19-17(18)20-9-5-4-6-10-20;/h1,7-8,12H,4-6,9-11,13H2,2H3,(H2,18,19);1H
InChIKeySXVWDYVGSDINLI-UHFFFAOYSA-N
MW429.30 g/mol
LogP2.63
Rot. Bonds5

About N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide

N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111096768) has the molecular formula C17H24IN3O2 and a molecular weight of 429.30 g/mol. Its IUPAC name is N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111096768
Molecular FormulaC17H24IN3O2
Molecular Weight429.30 g/mol
Exact Mass429.09
IUPAC NameN'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC#CCOc1cc(C/N=C(\N)N2CCCCC2)ccc1OC.I
InChIInChI=1S/C17H23N3O2.HI/c1-3-11-22-16-12-14(7-8-15(16)21-2)13-19-17(18)20-9-5-4-6-10-20;/h1,7-8,12H,4-6,9-11,13H2,2H3,(H2,18,19);1H
InChIKeySXVWDYVGSDINLI-UHFFFAOYSA-N
XLogP2.63
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111096763
1-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111096728
N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 110930511
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930508
N'-[2-(3,4-diethoxyphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111026079
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111096740
N'-[2-(3,4-diethoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 111026080
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111096741
N'-[(4-methylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026011
N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208044
N'-[(3-methoxy-4-methylphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920623

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 111096768) is N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide is C#CCOc1cc(C/N=C(\N)N2CCCCC2)ccc1OC.I.
What is the InChIKey of N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is SXVWDYVGSDINLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.HI/c1-3-11-22-16-12-14(7-8-15(16)21-2)13-19-17(18)20-9-5-4-6-10-20;/h1,7-8,12H,4-6,9-11,13H2,2H3,(H2,18,19);1H.
What are the key properties of N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 429.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111096768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).