1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid

C21H26N2O3S — CID 19747902

IUPAC1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1/C(=N/OCCN1CCCC(C(=O)O)C1)c1sccc1C
InChIInChI=1S/C21H26N2O3S/c1-15-6-3-4-8-18(15)19(20-16(2)9-13-27-20)22-26-12-11-23-10-5-7-17(14-23)21(24)25/h3-4,6,8-9,13,17H,5,7,10-12,14H2,1-2H3,(H,24,25)/b22-19-
InChIKeyIUSCLMYFDJCOBV-QOCHGBHMSA-N
MW386.52 g/mol
LogP3.93
Rot. Bonds7

About 1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid

1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 19747902) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID19747902
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1/C(=N/OCCN1CCCC(C(=O)O)C1)c1sccc1C
InChIInChI=1S/C21H26N2O3S/c1-15-6-3-4-8-18(15)19(20-16(2)9-13-27-20)22-26-12-11-23-10-5-7-17(14-23)21(24)25/h3-4,6,8-9,13,17H,5,7,10-12,14H2,1-2H3,(H,24,25)/b22-19-
InChIKeyIUSCLMYFDJCOBV-QOCHGBHMSA-N
XLogP3.93
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 10764735
(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10788688
ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 54455965
1-[2-[bis(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747925
1-[2-[[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 75105340
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261654
(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10671519
(3R)-1-[2-[[(3-methoxyphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54034569
1-[2-[(Z)-[(4-chloro-2-methylphenyl)-(2-methylphenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 19747931
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate
CID 10838603
1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048932

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid (CID 19747902) is 1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid is Cc1ccccc1/C(=N/OCCN1CCCC(C(=O)O)C1)c1sccc1C.
What is the InChIKey of 1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is IUSCLMYFDJCOBV-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-6-3-4-8-18(15)19(20-16(2)9-13-27-20)22-26-12-11-23-10-5-7-17(14-23)21(24)25/h3-4,6,8-9,13,17H,5,7,10-12,14H2,1-2H3,(H,24,25)/b22-19-.
What are the key properties of 1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 386.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 19747902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).