(3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride

C22H27ClN2O3S — CID 24842634

IUPAC(3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C22H26N2O3S.ClH/c25-22(26)17-6-5-11-23(16-17)12-14-27-15-13-24-18-7-1-3-9-20(18)28-21-10-4-2-8-19(21)24;/h1-4,7-10,17H,5-6,11-16H2,(H,25,26);1H/t17-;/m1./s1
InChIKeyBULSAJLDAWHQMA-UNTBIKODSA-N
MW434.99 g/mol
LogP4.52
Rot. Bonds7

About (3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 24842634) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is (3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID24842634
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name(3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccccc32)C1
InChIInChI=1S/C22H26N2O3S.ClH/c25-22(26)17-6-5-11-23(16-17)12-14-27-15-13-24-18-7-1-3-9-20(18)28-21-10-4-2-8-19(21)24;/h1-4,7-10,17H,5-6,11-16H2,(H,25,26);1H/t17-;/m1./s1
InChIKeyBULSAJLDAWHQMA-UNTBIKODSA-N
XLogP4.52
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-(2-phenoxazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 10915935
(3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842602
1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383
(3R)-1-[2-(2-carbazol-9-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 11079073
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
(3R)-1-[2-[2-[2-(N-phenylanilino)ethoxy]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265298
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid
CID 21266393
1-[2-(2-hydroxyethoxy)ethyl]piperidine-3-carboxylic acid
CID 61070324
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
1-(2-propoxyethyl)piperidine-3-carboxylic acid
CID 106454575
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 24842634) is (3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccccc32)C1.
What is the InChIKey of (3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is BULSAJLDAWHQMA-UNTBIKODSA-N. The full InChI is InChI=1S/C22H26N2O3S.ClH/c25-22(26)17-6-5-11-23(16-17)12-14-27-15-13-24-18-7-1-3-9-20(18)28-21-10-4-2-8-19(21)24;/h1-4,7-10,17H,5-6,11-16H2,(H,25,26);1H/t17-;/m1./s1.
What are the key properties of (3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 434.99 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 24842634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).