1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol

C21H27N3O6 — CID 139928879

IUPAC1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
SMILESCOc1cccc(N2CCN(CC(O)COc3ccc([N+](=O)[O-])cc3)CC2)c1OC
InChIInChI=1S/C21H27N3O6/c1-28-20-5-3-4-19(21(20)29-2)23-12-10-22(11-13-23)14-17(25)15-30-18-8-6-16(7-9-18)24(26)27/h3-9,17,25H,10-15H2,1-2H3
InChIKeySJKBPOPYGMDJPF-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.17
Rot. Bonds9

About 1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol

1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 139928879) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
PubChem CID139928879
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
SMILESCOc1cccc(N2CCN(CC(O)COc3ccc([N+](=O)[O-])cc3)CC2)c1OC
InChIInChI=1S/C21H27N3O6/c1-28-20-5-3-4-19(21(20)29-2)23-12-10-22(11-13-23)14-17(25)15-30-18-8-6-16(7-9-18)24(26)27/h3-9,17,25H,10-15H2,1-2H3
InChIKeySJKBPOPYGMDJPF-UHFFFAOYSA-N
XLogP2.17
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 3865477
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 2920022
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
CID 2920021
1-[2-[2-(2-bromophenyl)ethenyl]-4-nitrophenoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 75152582
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16807037
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 102504727

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol (CID 139928879) is 1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol is COc1cccc(N2CCN(CC(O)COc3ccc([N+](=O)[O-])cc3)CC2)c1OC.
What is the InChIKey of 1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is SJKBPOPYGMDJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-28-20-5-3-4-19(21(20)29-2)23-12-10-22(11-13-23)14-17(25)15-30-18-8-6-16(7-9-18)24(26)27/h3-9,17,25H,10-15H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 417.46 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 139928879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).