2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide

C26H37N3OS — CID 139682412

IUPAC2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide
SMILESCCC(C)Cc1c(CC(N)=O)ccc2c1N(C(C)CN(CC)CC)c1ccccc1S2
InChIInChI=1S/C26H37N3OS/c1-6-18(4)15-21-20(16-25(27)30)13-14-24-26(21)29(19(5)17-28(7-2)8-3)22-11-9-10-12-23(22)31-24/h9-14,18-19H,6-8,15-17H2,1-5H3,(H2,27,30)
InChIKeyLXFMIWJNVDGGBI-UHFFFAOYSA-N
MW439.67 g/mol
LogP5.64
Rot. Bonds10

About 2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide

2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide (PubChem CID 139682412) has the molecular formula C26H37N3OS and a molecular weight of 439.67 g/mol. Its IUPAC name is 2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide.

Molecular Properties

Compound Name2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide
PubChem CID139682412
Molecular FormulaC26H37N3OS
Molecular Weight439.67 g/mol
Exact Mass439.27
IUPAC Name2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide
SMILESCCC(C)Cc1c(CC(N)=O)ccc2c1N(C(C)CN(CC)CC)c1ccccc1S2
InChIInChI=1S/C26H37N3OS/c1-6-18(4)15-21-20(16-25(27)30)13-14-24-26(21)29(19(5)17-28(7-2)8-3)22-11-9-10-12-23(22)31-24/h9-14,18-19H,6-8,15-17H2,1-5H3,(H2,27,30)
InChIKeyLXFMIWJNVDGGBI-UHFFFAOYSA-N
XLogP5.64
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenothiazin-10-yl)-N,N-diethylpropan-1-amine
CID 4082930
10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carboximidamide;hydrochloride
CID 70356780
bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate
CID 88515539
1-propyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
CID 57299021
N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide
CID 88511505
2-(3-methylbutyl)-10-[1-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl]phenothiazine-1-carboxamide
CID 67866359
7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide
CID 88511496
7-chloro-10-[1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide
CID 15925247
1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
CID 142625483
10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]phenothiazine-2-carbonitrile
CID 67922717
1-phenothiazin-10-ylpropylphosphonic acid
CID 69302090
3-methyl-1-phenothiazin-10-ylbutan-2-one
CID 79395572

Frequently Asked Questions

What is the IUPAC name of 2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide?
The IUPAC name of 2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide (CID 139682412) is 2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide.
What is the SMILES notation for 2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide?
The canonical SMILES for 2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide is CCC(C)Cc1c(CC(N)=O)ccc2c1N(C(C)CN(CC)CC)c1ccccc1S2.
What is the InChIKey of 2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide?
The InChIKey is LXFMIWJNVDGGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3OS/c1-6-18(4)15-21-20(16-25(27)30)13-14-24-26(21)29(19(5)17-28(7-2)8-3)22-11-9-10-12-23(22)31-24/h9-14,18-19H,6-8,15-17H2,1-5H3,(H2,27,30).
What are the key properties of 2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide?
2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide has a molecular weight of 439.67 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[1-(diethylamino)propan-2-yl]-1-(2-methylbutyl)phenothiazin-2-yl]acetamide is sourced from PubChem (CID 139682412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).