[(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate

C15H20N2O2 — CID 7065690

IUPAC[(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
SMILESC[C@@H]1CN(C)[C@@H](C)C/C1=N\OC(=O)c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-11-10-17(3)12(2)9-14(11)16-19-15(18)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/b16-14+/t11-,12+/m1/s1
InChIKeyBHUGEYWWNUWAAY-UWLOGMJLSA-N
MW260.34 g/mol
LogP2.56
Rot. Bonds2

About [(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate

[(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate (PubChem CID 7065690) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is [(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
PubChem CID7065690
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name[(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
SMILESC[C@@H]1CN(C)[C@@H](C)C/C1=N\OC(=O)c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-11-10-17(3)12(2)9-14(11)16-19-15(18)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/b16-14+/t11-,12+/m1/s1
InChIKeyBHUGEYWWNUWAAY-UWLOGMJLSA-N
XLogP2.56
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate
CID 5403700
[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate
CID 7393207
[(Z)-[(2R,5S)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]amino] benzoate
CID 7380858
(NE)-N-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]hydroxylamine
CID 7340156
[(Z)-[(2S)-2-methyloxolan-3-ylidene]amino] benzoate
CID 6975459
(Z,2S,5S)-1,2,5-trimethyl-N-(2-nitrophenoxy)piperidin-4-imine
CID 7427531
[(E)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 3-methylbenzoate
CID 11869983
[(3-tert-butylcyclobutylidene)amino] benzoate
CID 102015578
(2R,5R)-1,2,5-trimethyl-N-(2-methylphenyl)piperidin-4-imine
CID 6543612
[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate
CID 744308
2-cyano-N-[(Z)-(1,2,5-trimethylpiperidin-4-ylidene)amino]acetamide
CID 6512528
[(Z)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino]thiourea
CID 7427347

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate?
The IUPAC name of [(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate (CID 7065690) is [(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate.
What is the SMILES notation for [(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate?
The canonical SMILES for [(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate is C[C@@H]1CN(C)[C@@H](C)C/C1=N\OC(=O)c1ccccc1.
What is the InChIKey of [(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate?
The InChIKey is BHUGEYWWNUWAAY-UWLOGMJLSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-10-17(3)12(2)9-14(11)16-19-15(18)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/b16-14+/t11-,12+/m1/s1.
What are the key properties of [(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate?
[(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate has a molecular weight of 260.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino] benzoate is sourced from PubChem (CID 7065690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).