[(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate

C21H25N2O2+ — CID 7380858

IUPAC[(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate
SMILESC[C@@H]1C/C(=N/OC(=O)c2ccccc2)[C@@H](C)C[NH+]1Cc1ccccc1
InChIInChI=1S/C21H24N2O2/c1-16-14-23(15-18-9-5-3-6-10-18)17(2)13-20(16)22-25-21(24)19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3/p+1/b22-20-/t16-,17+/m0/s1
InChIKeyMGAKMROFEBFPEM-HCYZZJFPSA-O
MW337.44 g/mol
LogP2.71
Rot. Bonds4

About [(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate

[(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate (PubChem CID 7380858) has the molecular formula C21H25N2O2+ and a molecular weight of 337.44 g/mol. Its IUPAC name is [(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate
PubChem CID7380858
Molecular FormulaC21H25N2O2+
Molecular Weight337.44 g/mol
Exact Mass337.19
IUPAC Name[(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate
SMILESC[C@@H]1C/C(=N/OC(=O)c2ccccc2)[C@@H](C)C[NH+]1Cc1ccccc1
InChIInChI=1S/C21H24N2O2/c1-16-14-23(15-18-9-5-3-6-10-18)17(2)13-20(16)22-25-21(24)19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3/p+1/b22-20-/t16-,17+/m0/s1
InChIKeyMGAKMROFEBFPEM-HCYZZJFPSA-O
XLogP2.71
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate
CID 7393207
(NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7351141
[(Z)-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
CID 5403700
[(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
CID 7065690
[(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate
CID 11869983
(NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine
CID 7329332
[(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate
CID 6975459
[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate
CID 2822575
[(3-tert-butylcyclobutylidene)amino] benzoate
CID 102015578
[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-bromobenzoate
CID 7393200
[(1-benzylpiperidin-1-ium-4-ylidene)amino] 4-chlorobenzoate
CID 6939197
[(4-benzylperoxyiminocyclohexa-2,5-dien-1-ylidene)amino] benzoate
CID 54278652

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate (CID 7380858) is [(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate is C[C@@H]1C/C(=N/OC(=O)c2ccccc2)[C@@H](C)C[NH+]1Cc1ccccc1.
What is the InChIKey of [(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate?
The InChIKey is MGAKMROFEBFPEM-HCYZZJFPSA-O. The full InChI is InChI=1S/C21H24N2O2/c1-16-14-23(15-18-9-5-3-6-10-18)17(2)13-20(16)22-25-21(24)19-11-7-4-8-12-19/h3-12,16-17H,13-15H2,1-2H3/p+1/b22-20-/t16-,17+/m0/s1.
What are the key properties of [(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate?
[(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate has a molecular weight of 337.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate is sourced from PubChem (CID 7380858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).