(3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

C23H29ClN2O3 — CID 45261641

IUPAC(3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=NOCCN1CCC[C@H](C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C23H28N2O3.ClH/c1-17-8-3-5-11-20(17)22(21-12-6-4-9-18(21)2)24-28-15-14-25-13-7-10-19(16-25)23(26)27;/h3-6,8-9,11-12,19H,7,10,13-16H2,1-2H3,(H,26,27);1H/t19-;/m0./s1
InChIKeyZCYSEGCOQGNEGY-FYZYNONXSA-N
MW416.95 g/mol
LogP4.29
Rot. Bonds7

About (3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride

(3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261641) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is (3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261641
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name(3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=NOCCN1CCC[C@H](C(=O)O)C1)c1ccccc1C.Cl
InChIInChI=1S/C23H28N2O3.ClH/c1-17-8-3-5-11-20(17)22(21-12-6-4-9-18(21)2)24-28-15-14-25-13-7-10-19(16-25)23(26)27;/h3-6,8-9,11-12,19H,7,10,13-16H2,1-2H3,(H,26,27);1H/t19-;/m0./s1
InChIKeyZCYSEGCOQGNEGY-FYZYNONXSA-N
XLogP4.29
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261641) is (3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccccc1C(=NOCCN1CCC[C@H](C(=O)O)C1)c1ccccc1C.Cl.
What is the InChIKey of (3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is ZCYSEGCOQGNEGY-FYZYNONXSA-N. The full InChI is InChI=1S/C23H28N2O3.ClH/c1-17-8-3-5-11-20(17)22(21-12-6-4-9-18(21)2)24-28-15-14-25-13-7-10-19(16-25)23(26)27;/h3-6,8-9,11-12,19H,7,10,13-16H2,1-2H3,(H,26,27);1H/t19-;/m0./s1.
What are the key properties of (3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
(3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).