[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone

C23H29N5O4 — CID 110839312

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H29N5O4/c1-24-9-11-25(12-10-24)19-8-7-18(17-21(19)28(30)31)23(29)27-15-13-26(14-16-27)20-5-3-4-6-22(20)32-2/h3-8,17H,9-16H2,1-2H3
InChIKeyXLPIDCGUJRIEMY-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.32
Rot. Bonds5

About [4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone (PubChem CID 110839312) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
PubChem CID110839312
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H29N5O4/c1-24-9-11-25(12-10-24)19-8-7-18(17-21(19)28(30)31)23(29)27-15-13-26(14-16-27)20-5-3-4-6-22(20)32-2/h3-8,17H,9-16H2,1-2H3
InChIKeyXLPIDCGUJRIEMY-UHFFFAOYSA-N
XLogP2.32
TPSA82.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534621
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741361
(3,4-dihydroxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 113199237
2,3-dihydro-1H-inden-5-yl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9118183
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone (CID 110839312) is [4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone is COc1ccccc1N1CCN(C(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone?
The InChIKey is XLPIDCGUJRIEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-24-9-11-25(12-10-24)19-8-7-18(17-21(19)28(30)31)23(29)27-15-13-26(14-16-27)20-5-3-4-6-22(20)32-2/h3-8,17H,9-16H2,1-2H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone has a molecular weight of 439.52 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone is sourced from PubChem (CID 110839312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).