(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one

C16H23N3O5 — CID 31475648

IUPAC(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Oc2ccc(OC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O5/c1-4-17-7-9-18(10-8-17)16(20)12(2)24-15-6-5-13(23-3)11-14(15)19(21)22/h5-6,11-12H,4,7-10H2,1-3H3/t12-/m0/s1
InChIKeyRBOQJPMSPURGRO-LBPRGKRZSA-N
MW337.38 g/mol
LogP1.53
Rot. Bonds6

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

(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one (PubChem CID 31475648) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
PubChem CID31475648
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Oc2ccc(OC)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O5/c1-4-17-7-9-18(10-8-17)16(20)12(2)24-15-6-5-13(23-3)11-14(15)19(21)22/h5-6,11-12H,4,7-10H2,1-3H3/t12-/m0/s1
InChIKeyRBOQJPMSPURGRO-LBPRGKRZSA-N
XLogP1.53
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7865994
(2R)-1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9181761
2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43137723
4-[(2S)-2-(4-methoxy-2-nitrophenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8886531
(2S)-2-(4-methoxy-2-nitrophenoxy)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7549141
(2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide
CID 7695065
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 4943757
3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788123
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
2-[2-(aminomethyl)-4-methoxyphenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43268134
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one?
The IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one (CID 31475648) is (2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one is CCN1CCN(C(=O)[C@H](C)Oc2ccc(OC)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one?
The InChIKey is RBOQJPMSPURGRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-4-17-7-9-18(10-8-17)16(20)12(2)24-15-6-5-13(23-3)11-14(15)19(21)22/h5-6,11-12H,4,7-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one?
(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one has a molecular weight of 337.38 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 31475648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).