3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

C25H29N5O — CID 91192359

IUPAC3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1Cc1cccc(C(N)=NO)c1
InChIInChI=1S/C25H29N5O/c1-17-7-5-13-27-23(17)21-11-4-12-22(24-18(2)8-6-14-28-24)30(21)16-19-9-3-10-20(15-19)25(26)29-31/h3,5-10,13-15,21-22,31H,4,11-12,16H2,1-2H3,(H2,26,29)/t21-,22+
InChIKeyFONWGHGWRFERMB-SZPZYZBQSA-N
MW415.54 g/mol
LogP4.66
Rot. Bonds5

About 3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide

3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 91192359) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID91192359
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1Cc1cccc(C(N)=NO)c1
InChIInChI=1S/C25H29N5O/c1-17-7-5-13-27-23(17)21-11-4-12-22(24-18(2)8-6-14-28-24)30(21)16-19-9-3-10-20(15-19)25(26)29-31/h3,5-10,13-15,21-22,31H,4,11-12,16H2,1-2H3,(H2,26,29)/t21-,22+
InChIKeyFONWGHGWRFERMB-SZPZYZBQSA-N
XLogP4.66
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 11177501
N'-hydroxy-3-[(2-methylimidazol-1-yl)methyl]benzenecarboximidamide
CID 24708897
3-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]propan-1-ol
CID 170281779
[2-[[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-5-(hydroxymethyl)phenyl]methylurea
CID 11305693
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76928056
3-[(2,4-dimethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76939940
2-(1-benzylpiperidin-2-yl)-3-methylpyridine
CID 102539039
3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24695733
N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide
CID 116634961
2-[1-(1H-imidazol-5-ylmethyl)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-methylpyridine
CID 67421836
N'-hydroxy-3-(pyrazol-1-ylmethyl)benzenecarboximidamide
CID 24695013
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 57368832

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide (CID 91192359) is 3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is Cc1cccnc1[C@H]1CCC[C@@H](c2ncccc2C)N1Cc1cccc(C(N)=NO)c1.
What is the InChIKey of 3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is FONWGHGWRFERMB-SZPZYZBQSA-N. The full InChI is InChI=1S/C25H29N5O/c1-17-7-5-13-27-23(17)21-11-4-12-22(24-18(2)8-6-14-28-24)30(21)16-19-9-3-10-20(15-19)25(26)29-31/h3,5-10,13-15,21-22,31H,4,11-12,16H2,1-2H3,(H2,26,29)/t21-,22+.
What are the key properties of 3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 415.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,6S)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 91192359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).