1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine

C14H21N3O3 — CID 155572522

IUPAC1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine
SMILESCCc1c(N2CCN(C)CC2)ccc([N+](=O)[O-])c1OC
InChIInChI=1S/C14H21N3O3/c1-4-11-12(16-9-7-15(2)8-10-16)5-6-13(17(18)19)14(11)20-3/h5-6H,4,7-10H2,1-3H3
InChIKeyNNRWNPVAMOBCKW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.92
Rot. Bonds4

About 1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine

1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine (PubChem CID 155572522) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine
PubChem CID155572522
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine
SMILESCCc1c(N2CCN(C)CC2)ccc([N+](=O)[O-])c1OC
InChIInChI=1S/C14H21N3O3/c1-4-11-12(16-9-7-15(2)8-10-16)5-6-13(17(18)19)14(11)20-3/h5-6H,4,7-10H2,1-3H3
InChIKeyNNRWNPVAMOBCKW-UHFFFAOYSA-N
XLogP1.92
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.92
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-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68590703
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
1-methoxy-2-nitronaphthalene
CID 10899709
2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid
CID 139945683
1-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-4-methylpiperazine
CID 168870464
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine?
The IUPAC name of 1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine (CID 155572522) is 1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine.
What is the SMILES notation for 1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine?
The canonical SMILES for 1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine is CCc1c(N2CCN(C)CC2)ccc([N+](=O)[O-])c1OC.
What is the InChIKey of 1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine?
The InChIKey is NNRWNPVAMOBCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-11-12(16-9-7-15(2)8-10-16)5-6-13(17(18)19)14(11)20-3/h5-6H,4,7-10H2,1-3H3.
What are the key properties of 1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine?
1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine has a molecular weight of 279.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine is sourced from PubChem (CID 155572522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).