1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone

C15H21N3O4 — CID 129231949

IUPAC1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C(C)N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-11(16-6-8-17(9-7-16)12(2)19)13-4-5-14(18(20)21)15(10-13)22-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyLJHXDBQSDFWXBN-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.83
Rot. Bonds4

About 1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone

1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone (PubChem CID 129231949) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
PubChem CID129231949
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C(C)N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-11(16-6-8-17(9-7-16)12(2)19)13-4-5-14(18(20)21)15(10-13)22-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyLJHXDBQSDFWXBN-UHFFFAOYSA-N
XLogP1.83
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.83
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

1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757466
4-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742349
4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid
CID 175562420
(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone
CID 47056683
2-methoxy-6-nitro-4-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171279403
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171292025
1-[4-[1-(4-methylphenyl)ethyl]piperazin-1-yl]ethanone
CID 155201573
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 137477444

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone (CID 129231949) is 1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone is COc1cc(C(C)N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is LJHXDBQSDFWXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-11(16-6-8-17(9-7-16)12(2)19)13-4-5-14(18(20)21)15(10-13)22-3/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone?
1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 307.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129231949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).