2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone

C14H20ClN3O2 — CID 28570686

IUPAC2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(NCC(=O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-17-5-7-18(8-6-17)14(19)10-16-11-3-4-13(20-2)12(15)9-11/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyXBIKBMSCDXBKTA-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.53
Rot. Bonds4

About 2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone

2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 28570686) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID28570686
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(NCC(=O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-17-5-7-18(8-6-17)14(19)10-16-11-3-4-13(20-2)12(15)9-11/h3-4,9,16H,5-8,10H2,1-2H3
InChIKeyXBIKBMSCDXBKTA-UHFFFAOYSA-N
XLogP1.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107621589
2-(4-chloro-3-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61470206
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one
CID 109033534
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
2-(2,5-dimethoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28575998
3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60712683
2-(3,5-dichloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28515284
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454
N-(3-chloro-4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942046
2-(3-chloro-4-methoxyanilino)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110823882
2-(4-fluoro-3-methylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 55117982

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone (CID 28570686) is 2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone is COc1ccc(NCC(=O)N2CCN(C)CC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is XBIKBMSCDXBKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-17-5-7-18(8-6-17)14(19)10-16-11-3-4-13(20-2)12(15)9-11/h3-4,9,16H,5-8,10H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone?
2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 297.79 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 28570686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).