(4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone

C17H25N3O4 — CID 50883209

IUPAC(4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone
SMILESCCN1CCN(C(=O)c2cc(C(C)C)cc([N+](=O)[O-])c2OC)CC1
InChIInChI=1S/C17H25N3O4/c1-5-18-6-8-19(9-7-18)17(21)14-10-13(12(2)3)11-15(20(22)23)16(14)24-4/h10-12H,5-9H2,1-4H3
InChIKeyLLDRUTIJUVSSDG-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.50
Rot. Bonds5

About (4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone

(4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone (PubChem CID 50883209) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone
PubChem CID50883209
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone
SMILESCCN1CCN(C(=O)c2cc(C(C)C)cc([N+](=O)[O-])c2OC)CC1
InChIInChI=1S/C17H25N3O4/c1-5-18-6-8-19(9-7-18)17(21)14-10-13(12(2)3)11-15(20(22)23)16(14)24-4/h10-12H,5-9H2,1-4H3
InChIKeyLLDRUTIJUVSSDG-UHFFFAOYSA-N
XLogP2.50
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 50882656
(3-bromo-5-ethyl-2-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 50882665
(4-ethylpiperazin-1-yl)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 95970589
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(4-ethylpiperazin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 25236189
(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
CID 31475648
(4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90561134
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
(2,4-dimethoxy-3-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 110763337
(3-bromo-2-methoxy-5-propan-2-ylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 50883206
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone (CID 50883209) is (4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone is CCN1CCN(C(=O)c2cc(C(C)C)cc([N+](=O)[O-])c2OC)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone?
The InChIKey is LLDRUTIJUVSSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-5-18-6-8-19(9-7-18)17(21)14-10-13(12(2)3)11-15(20(22)23)16(14)24-4/h10-12H,5-9H2,1-4H3.
What are the key properties of (4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone?
(4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone has a molecular weight of 335.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-(2-methoxy-3-nitro-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 50883209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).