[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone

C18H18N4O6 — CID 3943930

IUPAC[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O6/c1-28-13-6-7-16(17(12-13)22(26)27)19-8-10-20(11-9-19)18(23)14-4-2-3-5-15(14)21(24)25/h2-7,12H,8-11H2,1H3
InChIKeyKTOJNOXLJCMNPT-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.47
Rot. Bonds5

About [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone

[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 3943930) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID3943930
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O6/c1-28-13-6-7-16(17(12-13)22(26)27)19-8-10-20(11-9-19)18(23)14-4-2-3-5-15(14)21(24)25/h2-7,12H,8-11H2,1H3
InChIKeyKTOJNOXLJCMNPT-UHFFFAOYSA-N
XLogP2.47
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 3928743
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2969584
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30699063
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113077894
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 2967642
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17112025

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone (CID 3943930) is [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone is COc1ccc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is KTOJNOXLJCMNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-28-13-6-7-16(17(12-13)22(26)27)19-8-10-20(11-9-19)18(23)14-4-2-3-5-15(14)21(24)25/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 386.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 3943930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).