1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone

C17H26ClN3O2 — CID 54852926

IUPAC1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCN(CCCN)CC2)cc(C)c1Cl
InChIInChI=1S/C17H26ClN3O2/c1-13-10-15(11-14(2)17(13)18)23-12-16(22)21-8-6-20(7-9-21)5-3-4-19/h10-11H,3-9,12,19H2,1-2H3
InChIKeyJLMCTCWFAIIRAV-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.83
Rot. Bonds6

About 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone

1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone (PubChem CID 54852926) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
PubChem CID54852926
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2CCN(CCCN)CC2)cc(C)c1Cl
InChIInChI=1S/C17H26ClN3O2/c1-13-10-15(11-14(2)17(13)18)23-12-16(22)21-8-6-20(7-9-21)5-3-4-19/h10-11H,3-9,12,19H2,1-2H3
InChIKeyJLMCTCWFAIIRAV-UHFFFAOYSA-N
XLogP1.83
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108535664
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545625
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 54852543
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677
1-[4-(2-amino-6-chlorophenyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 50896111
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 108533479

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone (CID 54852926) is 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone is Cc1cc(OCC(=O)N2CCN(CCCN)CC2)cc(C)c1Cl.
What is the InChIKey of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
The InChIKey is JLMCTCWFAIIRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-13-10-15(11-14(2)17(13)18)23-12-16(22)21-8-6-20(7-9-21)5-3-4-19/h10-11H,3-9,12,19H2,1-2H3.
What are the key properties of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone?
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone has a molecular weight of 339.87 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 54852926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).