N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine

C26H26N2O2S — CID 44561458

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine
SMILESCOc1ccc(CCN(C)C#CCN2c3ccccc3Sc3ccccc32)cc1OC
InChIInChI=1S/C26H26N2O2S/c1-27(18-15-20-13-14-23(29-2)24(19-20)30-3)16-8-17-28-21-9-4-6-11-25(21)31-26-12-7-5-10-22(26)28/h4-7,9-14,19H,15,17-18H2,1-3H3
InChIKeyWDIRKJYVHCJDRW-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.44
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine (PubChem CID 44561458) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine
PubChem CID44561458
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine
SMILESCOc1ccc(CCN(C)C#CCN2c3ccccc3Sc3ccccc32)cc1OC
InChIInChI=1S/C26H26N2O2S/c1-27(18-15-20-13-14-23(29-2)24(19-20)30-3)16-8-17-28-21-9-4-6-11-25(21)31-26-12-7-5-10-22(26)28/h4-7,9-14,19H,15,17-18H2,1-3H3
InChIKeyWDIRKJYVHCJDRW-UHFFFAOYSA-N
XLogP5.44
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine (CID 44561458) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine is COc1ccc(CCN(C)C#CCN2c3ccccc3Sc3ccccc32)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine?
The InChIKey is WDIRKJYVHCJDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-27(18-15-20-13-14-23(29-2)24(19-20)30-3)16-8-17-28-21-9-4-6-11-25(21)31-26-12-7-5-10-22(26)28/h4-7,9-14,19H,15,17-18H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine has a molecular weight of 430.57 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenothiazin-10-ylprop-1-yn-1-amine is sourced from PubChem (CID 44561458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).