2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate

C15H21N3O4 — CID 151388441

IUPAC2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate
SMILESCC(=O)OCCc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-12(19)22-10-5-13-11-14(3-4-15(13)18(20)21)17-8-6-16(2)7-9-17/h3-4,11H,5-10H2,1-2H3
InChIKeyOTXLNQAARDUUIG-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.45
Rot. Bonds5

About 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate

2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate (PubChem CID 151388441) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate.

Molecular Properties

Compound Name2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate
PubChem CID151388441
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate
SMILESCC(=O)OCCc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-12(19)22-10-5-13-11-14(3-4-15(13)18(20)21)17-8-6-16(2)7-9-17/h3-4,11H,5-10H2,1-2H3
InChIKeyOTXLNQAARDUUIG-UHFFFAOYSA-N
XLogP1.45
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine
CID 158677970
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
CID 176669342
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
2-nitro-5-[4-(trideuteriomethyl)piperazin-1-yl]aniline
CID 170549661
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 86673957
tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate
CID 175289476
1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine
CID 126838500

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate?
The IUPAC name of 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate (CID 151388441) is 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate.
What is the SMILES notation for 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate?
The canonical SMILES for 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate is CC(=O)OCCc1cc(N2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate?
The InChIKey is OTXLNQAARDUUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-12(19)22-10-5-13-11-14(3-4-15(13)18(20)21)17-8-6-16(2)7-9-17/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate?
2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate has a molecular weight of 307.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate is sourced from PubChem (CID 151388441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).