ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride

C22H29Cl2N3OS — CID 14502146

IUPACethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\OCC)c1ccc2c(c1)N(C(C)CN1CCCC1)c1ccccc1S2
InChIInChI=1S/C22H27N3OS.2ClH/c1-3-26-22(23)17-10-11-21-19(14-17)25(16(2)15-24-12-6-7-13-24)18-8-4-5-9-20(18)27-21;;/h4-5,8-11,14,16,23H,3,6-7,12-13,15H2,1-2H3;2*1H/b23-22-;;
InChIKeyQGKAMCVLNGGRHE-PPNCFKIXSA-N
MW454.47 g/mol
LogP5.98
Rot. Bonds5

About ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride

ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride (PubChem CID 14502146) has the molecular formula C22H29Cl2N3OS and a molecular weight of 454.47 g/mol. Its IUPAC name is ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride.

Molecular Properties

Compound Nameethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride
PubChem CID14502146
Molecular FormulaC22H29Cl2N3OS
Molecular Weight454.47 g/mol
Exact Mass453.14
IUPAC Nameethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\OCC)c1ccc2c(c1)N(C(C)CN1CCCC1)c1ccccc1S2
InChIInChI=1S/C22H27N3OS.2ClH/c1-3-26-22(23)17-10-11-21-19(14-17)25(16(2)15-24-12-6-7-13-24)18-8-4-5-9-20(18)27-21;;/h4-5,8-11,14,16,23H,3,6-7,12-13,15H2,1-2H3;2*1H/b23-22-;;
InChIKeyQGKAMCVLNGGRHE-PPNCFKIXSA-N
XLogP5.98
TPSA39.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;hydrochloride
CID 19860968
N-ethyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19860965
N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19822667
10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
CID 14536542
N-(2-methylpropyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927921
N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
CID 67927885
N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride
CID 14536612
10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbonitrile;hydrochloride
CID 19020543
N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927926
N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride
CID 14536628
N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
CID 14536616
N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide
CID 88511529

Frequently Asked Questions

What is the IUPAC name of ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride?
The IUPAC name of ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride (CID 14502146) is ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride.
What is the SMILES notation for ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride?
The canonical SMILES for ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride is Cl.Cl.[H]/N=C(\OCC)c1ccc2c(c1)N(C(C)CN1CCCC1)c1ccccc1S2.
What is the InChIKey of ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride?
The InChIKey is QGKAMCVLNGGRHE-PPNCFKIXSA-N. The full InChI is InChI=1S/C22H27N3OS.2ClH/c1-3-26-22(23)17-10-11-21-19(14-17)25(16(2)15-24-12-6-7-13-24)18-8-4-5-9-20(18)27-21;;/h4-5,8-11,14,16,23H,3,6-7,12-13,15H2,1-2H3;2*1H/b23-22-;;.
What are the key properties of ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride?
ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride has a molecular weight of 454.47 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride is sourced from PubChem (CID 14502146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).