N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide

C21H28N4O3 — CID 111050818

IUPACN'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESCOc1cccc(OC)c1Oc1ccc(C/N=C(\N)N2CCCC(C)C2)cn1
InChIInChI=1S/C21H28N4O3/c1-15-6-5-11-25(14-15)21(22)24-13-16-9-10-19(23-12-16)28-20-17(26-2)7-4-8-18(20)27-3/h4,7-10,12,15H,5-6,11,13-14H2,1-3H3,(H2,22,24)
InChIKeyLCZJUOOLHKWYLU-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.44
Rot. Bonds6

About N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide

N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 111050818) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
PubChem CID111050818
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
SMILESCOc1cccc(OC)c1Oc1ccc(C/N=C(\N)N2CCCC(C)C2)cn1
InChIInChI=1S/C21H28N4O3/c1-15-6-5-11-25(14-15)21(22)24-13-16-9-10-19(23-12-16)28-20-17(26-2)7-4-8-18(20)27-3/h4,7-10,12,15H,5-6,11,13-14H2,1-3H3,(H2,22,24)
InChIKeyLCZJUOOLHKWYLU-UHFFFAOYSA-N
XLogP3.44
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

N'-[(2,3-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045848
N'-[(2-hydroxy-3-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111099970
N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111066663
3-methyl-N'-(pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111023364
N'-[(2-methoxy-4-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111041610
N'-[(5-methoxy-2-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 120580585
N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111053335
3-methyl-N'-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111081464
N'-[(2-ethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111044308
N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111087503
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816739
N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111053246

Frequently Asked Questions

What is the IUPAC name of N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide (CID 111050818) is N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide is COc1cccc(OC)c1Oc1ccc(C/N=C(\N)N2CCCC(C)C2)cn1.
What is the InChIKey of N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is LCZJUOOLHKWYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-6-5-11-25(14-15)21(22)24-13-16-9-10-19(23-12-16)28-20-17(26-2)7-4-8-18(20)27-3/h4,7-10,12,15H,5-6,11,13-14H2,1-3H3,(H2,22,24).
What are the key properties of N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide?
N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 384.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111050818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).