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

C20H23N3O4 — CID 8590975

IUPAC1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H23N3O4/c1-15(24)16-3-8-20(27-2)17(13-16)14-21-9-11-22(12-10-21)18-4-6-19(7-5-18)23(25)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXNDDETMKNSMPCI-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.13
Rot. Bonds6

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

1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone (PubChem CID 8590975) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
PubChem CID8590975
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H23N3O4/c1-15(24)16-3-8-20(27-2)17(13-16)14-21-9-11-22(12-10-21)18-4-6-19(7-5-18)23(25)26/h3-8,13H,9-12,14H2,1-2H3
InChIKeyXNDDETMKNSMPCI-UHFFFAOYSA-N
XLogP3.13
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.13
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

1-[3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8691222
1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8704243
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 9340174
1-[4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 18200038
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
[1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino] 4-nitrobenzoate
CID 2803621
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
1-[4-methoxy-3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 9257709
1-[4-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1378287
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone (CID 8590975) is 1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone?
The InChIKey is XNDDETMKNSMPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-15(24)16-3-8-20(27-2)17(13-16)14-21-9-11-22(12-10-21)18-4-6-19(7-5-18)23(25)26/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone?
1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone has a molecular weight of 369.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 8590975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).