1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride

C19H24Cl3N3O4 — CID 3049144

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H22ClN3O4.2ClH/c20-15-5-7-16(8-6-15)22-11-9-21(10-12-22)13-17(24)14-27-19-4-2-1-3-18(19)23(25)26;;/h1-8,17,24H,9-14H2;2*1H
InChIKeyBPXASGKFIGXDHB-UHFFFAOYSA-N
MW464.78 g/mol
LogP3.65
Rot. Bonds7

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride (PubChem CID 3049144) has the molecular formula C19H24Cl3N3O4 and a molecular weight of 464.78 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride
PubChem CID3049144
Molecular FormulaC19H24Cl3N3O4
Molecular Weight464.78 g/mol
Exact Mass463.08
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H22ClN3O4.2ClH/c20-15-5-7-16(8-6-15)22-11-9-21(10-12-22)13-17(24)14-27-19-4-2-1-3-18(19)23(25)26;;/h1-8,17,24H,9-14H2;2*1H
InChIKeyBPXASGKFIGXDHB-UHFFFAOYSA-N
XLogP3.65
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride (CID 3049144) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride?
The InChIKey is BPXASGKFIGXDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4.2ClH/c20-15-5-7-16(8-6-15)22-11-9-21(10-12-22)13-17(24)14-27-19-4-2-1-3-18(19)23(25)26;;/h1-8,17,24H,9-14H2;2*1H.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride?
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride has a molecular weight of 464.78 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 3049144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).