N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide

C22H28N4O3 — CID 60609695

IUPACN'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide
SMILESCC1CCCC(C)N1C(=O)CO/N=C(/N)c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C22H28N4O3/c1-16-6-3-7-17(2)26(16)21(27)15-29-25-22(23)19-9-4-10-20(12-19)28-14-18-8-5-11-24-13-18/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H2,23,25)
InChIKeyVRFIGLUYCPVKSE-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.09
Rot. Bonds7

About N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide

N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide (PubChem CID 60609695) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide
PubChem CID60609695
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide
SMILESCC1CCCC(C)N1C(=O)CO/N=C(/N)c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C22H28N4O3/c1-16-6-3-7-17(2)26(16)21(27)15-29-25-22(23)19-9-4-10-20(12-19)28-14-18-8-5-11-24-13-18/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H2,23,25)
InChIKeyVRFIGLUYCPVKSE-UHFFFAOYSA-N
XLogP3.09
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.09
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 75264624
(4-amino-2-methylpiperidin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 122149100
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124691848
1-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
CID 24704115
N'-[(2-chloro-6-fluorophenyl)methoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 75264625
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
CID 16769713
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 119410482
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124689326
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119410481
[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119517993
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124692147
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 119349727

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The IUPAC name of N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide (CID 60609695) is N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide.
What is the SMILES notation for N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The canonical SMILES for N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide is CC1CCCC(C)N1C(=O)CO/N=C(/N)c1cccc(OCc2cccnc2)c1.
What is the InChIKey of N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The InChIKey is VRFIGLUYCPVKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-6-3-7-17(2)26(16)21(27)15-29-25-22(23)19-9-4-10-20(12-19)28-14-18-8-5-11-24-13-18/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H2,23,25).
What are the key properties of N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide?
N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide has a molecular weight of 396.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide is sourced from PubChem (CID 60609695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).