3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine

C30H45F3N4O2S — CID 142332204

IUPAC3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
SMILESCC(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.COC(C)(N)CCO
InChIInChI=1S/C25H32F3N3S.C5H13NO2/c1-19(2)10-13-30-16-14-29(15-17-30)11-5-12-31-21-6-3-4-7-23(21)32-24-9-8-20(18-22(24)31)25(26,27)28;1-5(6,8-2)3-4-7/h3-4,6-9,18-19H,5,10-17H2,1-2H3;7H,3-4,6H2,1-2H3
InChIKeyVQZFTTZNCZFKCA-UHFFFAOYSA-N
MW582.78 g/mol
LogP6.05
Rot. Bonds10

About 3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine

3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine (PubChem CID 142332204) has the molecular formula C30H45F3N4O2S and a molecular weight of 582.78 g/mol. Its IUPAC name is 3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine.

Molecular Properties

Compound Name3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
PubChem CID142332204
Molecular FormulaC30H45F3N4O2S
Molecular Weight582.78 g/mol
Exact Mass582.32
IUPAC Name3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
SMILESCC(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.COC(C)(N)CCO
InChIInChI=1S/C25H32F3N3S.C5H13NO2/c1-19(2)10-13-30-16-14-29(15-17-30)11-5-12-31-21-6-3-4-7-23(21)32-24-9-8-20(18-22(24)31)25(26,27)28;1-5(6,8-2)3-4-7/h3-4,6-9,18-19H,5,10-17H2,1-2H3;7H,3-4,6H2,1-2H3
InChIKeyVQZFTTZNCZFKCA-UHFFFAOYSA-N
XLogP6.05
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methoxysulfanylbutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 142332239
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
CID 154273971
10-[3-[4-(2-butoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 54600907
N'-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl]ethane-1,2-diamine
CID 25010340
2-[2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethoxy]acetic acid
CID 139567033
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,2,4-triazinan-1-yl]ethanol
CID 162578071
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethyl 2-methyl-3-(3,4,5-trichlorophenoxy)propanoate
CID 87893630

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The IUPAC name of 3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine (CID 142332204) is 3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine.
What is the SMILES notation for 3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The canonical SMILES for 3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine is CC(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.COC(C)(N)CCO.
What is the InChIKey of 3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
The InChIKey is VQZFTTZNCZFKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3S.C5H13NO2/c1-19(2)10-13-30-16-14-29(15-17-30)11-5-12-31-21-6-3-4-7-23(21)32-24-9-8-20(18-22(24)31)25(26,27)28;1-5(6,8-2)3-4-7/h3-4,6-9,18-19H,5,10-17H2,1-2H3;7H,3-4,6H2,1-2H3.
What are the key properties of 3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine?
3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine has a molecular weight of 582.78 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methoxybutan-1-ol;10-[3-[4-(3-methylbutyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine is sourced from PubChem (CID 142332204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).