3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine

C20H25N3OS — CID 10570197

IUPAC3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine
SMILESCO/N=C(\C)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIInChI=1S/C20H25N3OS/c1-15(21-24-4)16-10-11-20-18(14-16)23(13-7-12-22(2)3)17-8-5-6-9-19(17)25-20/h5-6,8-11,14H,7,12-13H2,1-4H3/b21-15+
InChIKeyNUKJNORVGLOXBS-RCCKNPSSSA-N
MW355.51 g/mol
LogP4.61
Rot. Bonds6

About 3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine

3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine (PubChem CID 10570197) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine
PubChem CID10570197
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine
SMILESCO/N=C(\C)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIInChI=1S/C20H25N3OS/c1-15(21-24-4)16-10-11-20-18(14-16)23(13-7-12-22(2)3)17-8-5-6-9-19(17)25-20/h5-6,8-11,14H,7,12-13H2,1-4H3/b21-15+
InChIKeyNUKJNORVGLOXBS-RCCKNPSSSA-N
XLogP4.61
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 18847
1-[10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-yl]ethanone
CID 71312308
(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
CID 20838698
10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-ol
CID 57369155
1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177020936
(NZ)-N-[1-[10-[3-(dimethylamino)propyl]phenothiazin-1-yl]ethylidene]hydroxylamine
CID 5361453
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
N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
CID 23622918
3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine
CID 58600270
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
acetic acid;8-chloro-10-[3-(dimethylamino)propyl]phenothiazin-4-ol
CID 71438522
3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride
CID 71314834

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine (CID 10570197) is 3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine is CO/N=C(\C)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.
What is the InChIKey of 3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is NUKJNORVGLOXBS-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-15(21-24-4)16-10-11-20-18(14-16)23(13-7-12-22(2)3)17-8-5-6-9-19(17)25-20/h5-6,8-11,14H,7,12-13H2,1-4H3/b21-15+.
What are the key properties of 3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine?
3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 355.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 10570197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).