1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride

C20H26Cl3N3O4 — CID 2920021

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(CC(O)COc2ccc([N+](=O)[O-])cc2)CC1.Cl.Cl
InChIInChI=1S/C20H24ClN3O4.2ClH/c1-15-2-3-16(21)12-20(15)23-10-8-22(9-11-23)13-18(25)14-28-19-6-4-17(5-7-19)24(26)27;;/h2-7,12,18,25H,8-11,13-14H2,1H3;2*1H
InChIKeyDQQUFXCBBXSBNT-UHFFFAOYSA-N
MW478.80 g/mol
LogP3.96
Rot. Bonds7

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride (PubChem CID 2920021) has the molecular formula C20H26Cl3N3O4 and a molecular weight of 478.80 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
PubChem CID2920021
Molecular FormulaC20H26Cl3N3O4
Molecular Weight478.80 g/mol
Exact Mass477.10
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(CC(O)COc2ccc([N+](=O)[O-])cc2)CC1.Cl.Cl
InChIInChI=1S/C20H24ClN3O4.2ClH/c1-15-2-3-16(21)12-20(15)23-10-8-22(9-11-23)13-18(25)14-28-19-6-4-17(5-7-19)24(26)27;;/h2-7,12,18,25H,8-11,13-14H2,1H3;2*1H
InChIKeyDQQUFXCBBXSBNT-UHFFFAOYSA-N
XLogP3.96
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.80
LogP ≤ 53.96
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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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 2920022
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride
CID 2920048
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
CID 16806894
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 30930129
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 3865477
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 30930085
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride
CID 16832245
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethoxypropan-2-ol
CID 3733106
1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 139928879
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride (CID 2920021) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride is Cc1ccc(Cl)cc1N1CCN(CC(O)COc2ccc([N+](=O)[O-])cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride?
The InChIKey is DQQUFXCBBXSBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4.2ClH/c1-15-2-3-16(21)12-20(15)23-10-8-22(9-11-23)13-18(25)14-28-19-6-4-17(5-7-19)24(26)27;;/h2-7,12,18,25H,8-11,13-14H2,1H3;2*1H.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride has a molecular weight of 478.80 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 2920021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).