1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

C45H51N3O2S — CID 177020936

IUPAC1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C26H29NO.C19H22N2OS/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h5-18H,4,19-20H2,1-3H3;4-5,7-10,13H,6,11-12H2,1-3H3/b26-25-;
InChIKeyHEYXLIPDEQMCOL-OQKDUQJOSA-N
MW697.99 g/mol
LogP10.44
Rot. Bonds13

About 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine

1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 177020936) has the molecular formula C45H51N3O2S and a molecular weight of 697.99 g/mol. Its IUPAC name is 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
PubChem CID177020936
Molecular FormulaC45H51N3O2S
Molecular Weight697.99 g/mol
Exact Mass697.37
IUPAC Name1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C26H29NO.C19H22N2OS/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h5-18H,4,19-20H2,1-3H3;4-5,7-10,13H,6,11-12H2,1-3H3/b26-25-;
InChIKeyHEYXLIPDEQMCOL-OQKDUQJOSA-N
XLogP10.44
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.99
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-yl]ethanone
CID 71312308
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
CID 20838698
3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]ethanone;N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;N,N-dimethyl-3-phenothiazin-10-ylpropan-1-amine;N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 159357848
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine
CID 10570197
3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 18847
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 159792063

Frequently Asked Questions

What is the IUPAC name of 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 177020936) is 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.
What is the InChIKey of 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is HEYXLIPDEQMCOL-OQKDUQJOSA-N. The full InChI is InChI=1S/C26H29NO.C19H22N2OS/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h5-18H,4,19-20H2,1-3H3;4-5,7-10,13H,6,11-12H2,1-3H3/b26-25-;.
What are the key properties of 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine?
1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 697.99 g/mol, XLogP of 10.44, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 177020936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).