1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone

C21H27N3O — CID 109002020

IUPAC1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone
SMILESCc1cccc(NCC(=O)N2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C21H27N3O/c1-17-7-6-10-20(18(17)2)22-15-21(25)24-13-11-23(12-14-24)16-19-8-4-3-5-9-19/h3-10,22H,11-16H2,1-2H3
InChIKeyWINMVGYDNWAUGV-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.06
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone

1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone (PubChem CID 109002020) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone
PubChem CID109002020
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone
SMILESCc1cccc(NCC(=O)N2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C21H27N3O/c1-17-7-6-10-20(18(17)2)22-15-21(25)24-13-11-23(12-14-24)16-19-8-4-3-5-9-19/h3-10,22H,11-16H2,1-2H3
InChIKeyWINMVGYDNWAUGV-UHFFFAOYSA-N
XLogP3.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
CID 108949310
2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8902404
1-(4-benzylpiperazin-1-yl)-2-[(5-methyl-1,2-oxazol-3-yl)amino]ethanone
CID 109002094
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-(3-chloro-2-methylanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995630
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002057
2-(3-chloro-2-methylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17395805
1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
CID 60684325
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
N-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17297980

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone (CID 109002020) is 1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone is Cc1cccc(NCC(=O)N2CCN(Cc3ccccc3)CC2)c1C.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone?
The InChIKey is WINMVGYDNWAUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17-7-6-10-20(18(17)2)22-15-21(25)24-13-11-23(12-14-24)16-19-8-4-3-5-9-19/h3-10,22H,11-16H2,1-2H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone has a molecular weight of 337.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(2,3-dimethylanilino)ethanone is sourced from PubChem (CID 109002020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).