2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone

C21H27N3O — CID 170503214

IUPAC2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cccc(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)c1C
InChIInChI=1S/C21H27N3O/c1-16-5-4-6-20(17(16)2)22-19-9-7-18(8-10-19)15-21(25)24-13-11-23(3)12-14-24/h4-10,22H,11-15H2,1-3H3
InChIKeyYEZMFSPUQNOKOG-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.36
Rot. Bonds4

About 2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 170503214) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID170503214
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cccc(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)c1C
InChIInChI=1S/C21H27N3O/c1-16-5-4-6-20(17(16)2)22-19-9-7-18(8-10-19)15-21(25)24-13-11-23(3)12-14-24/h4-10,22H,11-15H2,1-3H3
InChIKeyYEZMFSPUQNOKOG-UHFFFAOYSA-N
XLogP3.36
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-(3-chloro-2-methylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrrole-2,5-dione
CID 1408433
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 126803535
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
CID 94655505
(2R)-2-amino-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]propanamide
CID 119860866
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanylphenyl)ethanone
CID 110771209
N-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944390
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-phenylphenyl)ethanone
CID 17167239

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 170503214) is 2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cccc(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)c1C.
What is the InChIKey of 2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is YEZMFSPUQNOKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-5-4-6-20(17(16)2)22-19-9-7-18(8-10-19)15-21(25)24-13-11-23(3)12-14-24/h4-10,22H,11-15H2,1-3H3.
What are the key properties of 2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 337.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 170503214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).