(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one

C9H17ClN2O — CID 7986281

IUPAC(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Cl)CC1
InChIInChI=1S/C9H17ClN2O/c1-3-11-4-6-12(7-5-11)9(13)8(2)10/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyLIUXMOSNLGNOMA-QMMMGPOBSA-N
MW204.70 g/mol
LogP0.78
Rot. Bonds2

About (2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one

(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 7986281) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is (2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID7986281
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Cl)CC1
InChIInChI=1S/C9H17ClN2O/c1-3-11-4-6-12(7-5-11)9(13)8(2)10/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyLIUXMOSNLGNOMA-QMMMGPOBSA-N
XLogP0.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 5149334
1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 4069425
2-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 61041301
2-chloro-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3273405
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
2-chloro-1-(4-ethyl-4-methylpiperidin-1-yl)propan-1-one
CID 63158562
2-amino-1-(4-ethyl-1,4-diazepan-1-yl)propan-1-one
CID 83635043
1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119903931
1-(4-ethylpiperazin-1-yl)-2,2-diphenylethanone
CID 2303179
10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 177187641
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
1-(4-ethylpiperazin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
CID 111463890

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 7986281) is (2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)[C@H](C)Cl)CC1.
What is the InChIKey of (2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is LIUXMOSNLGNOMA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-3-11-4-6-12(7-5-11)9(13)8(2)10/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one?
(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 204.70 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 7986281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).