1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine

C22H29N5O3 — CID 2906184

IUPAC1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine
SMILESCOc1ccc(N2CCN(c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H29N5O3/c1-23-9-11-25(12-10-23)19-5-8-21(27(28)29)22(17-19)26-15-13-24(14-16-26)18-3-6-20(30-2)7-4-18/h3-8,17H,9-16H2,1-2H3
InChIKeyWTVYRCCVTXSYFS-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.68
Rot. Bonds5

About 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine

1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine (PubChem CID 2906184) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine
PubChem CID2906184
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine
SMILESCOc1ccc(N2CCN(c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H29N5O3/c1-23-9-11-25(12-10-23)19-5-8-21(27(28)29)22(17-19)26-15-13-24(14-16-26)18-3-6-20(30-2)7-4-18/h3-8,17H,9-16H2,1-2H3
InChIKeyWTVYRCCVTXSYFS-UHFFFAOYSA-N
XLogP2.68
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine?
The IUPAC name of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine (CID 2906184) is 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine is COc1ccc(N2CCN(c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine?
The InChIKey is WTVYRCCVTXSYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-23-9-11-25(12-10-23)19-5-8-21(27(28)29)22(17-19)26-15-13-24(14-16-26)18-3-6-20(30-2)7-4-18/h3-8,17H,9-16H2,1-2H3.
What are the key properties of 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine?
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine has a molecular weight of 411.51 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-4-nitrophenyl]-4-methylpiperazine is sourced from PubChem (CID 2906184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).