1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one

C22H29N3O — CID 109026883

IUPAC1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one
SMILESCCc1ccccc1NCCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-13-12-22(26)25-16-14-24(15-17-25)18-19-8-4-3-5-9-19/h3-11,23H,2,12-18H2,1H3
InChIKeyYKJXZGMHFDMXHB-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.40
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one

1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one (PubChem CID 109026883) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one
PubChem CID109026883
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one
SMILESCCc1ccccc1NCCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-13-12-22(26)25-16-14-24(15-17-25)18-19-8-4-3-5-9-19/h3-11,23H,2,12-18H2,1H3
InChIKeyYKJXZGMHFDMXHB-UHFFFAOYSA-N
XLogP3.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-ethylanilino)propan-1-one
CID 109029226
1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one
CID 109011519
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]propanamide
CID 110287317
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,2-dimethylpropanamide
CID 37165106
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 110287347
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
3-(2-ethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029463
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one
CID 109026905
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one (CID 109026883) is 1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one is CCc1ccccc1NCCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one?
The InChIKey is YKJXZGMHFDMXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-2-20-10-6-7-11-21(20)23-13-12-22(26)25-16-14-24(15-17-25)18-19-8-4-3-5-9-19/h3-11,23H,2,12-18H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one has a molecular weight of 351.49 g/mol, XLogP of 3.40, 7 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)-3-(2-ethylanilino)propan-1-one is sourced from PubChem (CID 109026883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).