2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone

C13H18ClN3O — CID 28580633

IUPAC2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3O/c1-16-5-7-17(8-6-16)13(18)10-15-12-4-2-3-11(14)9-12/h2-4,9,15H,5-8,10H2,1H3
InChIKeyYDSKBPOUGWIMCQ-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.53
Rot. Bonds3

About 2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone

2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 28580633) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID28580633
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3O/c1-16-5-7-17(8-6-16)13(18)10-15-12-4-2-3-11(14)9-12/h2-4,9,15H,5-8,10H2,1H3
InChIKeyYDSKBPOUGWIMCQ-UHFFFAOYSA-N
XLogP1.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
2-(3,5-dichloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28515284
2-(3-chloroanilino)-1-morpholin-4-ylethanone
CID 28580621
2-(3-acetylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 108995450
N-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944416
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone
CID 142710170
2-(3-chloroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004656
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81372026
2-(3-chloroanilino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 47145291
2-(4-chloro-3-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61470206

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone (CID 28580633) is 2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is YDSKBPOUGWIMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-16-5-7-17(8-6-16)13(18)10-15-12-4-2-3-11(14)9-12/h2-4,9,15H,5-8,10H2,1H3.
What are the key properties of 2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone?
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 267.76 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 28580633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).