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

C21H27N3O4 — CID 78793479

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESCc1cccc(N2CCN(CC(O)COc3cccc([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C21H27N3O4/c1-16-5-3-8-21(17(16)2)23-11-9-22(10-12-23)14-19(25)15-28-20-7-4-6-18(13-20)24(26)27/h3-8,13,19,25H,9-12,14-15H2,1-2H3
InChIKeyBLFALNLIMXPJMJ-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.77
Rot. Bonds7

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 78793479) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID78793479
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESCc1cccc(N2CCN(CC(O)COc3cccc([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C21H27N3O4/c1-16-5-3-8-21(17(16)2)23-11-9-22(10-12-23)14-19(25)15-28-20-7-4-6-18(13-20)24(26)27/h3-8,13,19,25H,9-12,14-15H2,1-2H3
InChIKeyBLFALNLIMXPJMJ-UHFFFAOYSA-N
XLogP2.77
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.77
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

(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 46557377
(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 100683014
(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 31688819
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 17453704
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 2920022
[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-phenylmethanone
CID 57385271
1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 139928879
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
CID 2920021
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 1050588

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol (CID 78793479) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol is Cc1cccc(N2CCN(CC(O)COc3cccc([N+](=O)[O-])c3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is BLFALNLIMXPJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-16-5-3-8-21(17(16)2)23-11-9-22(10-12-23)14-19(25)15-28-20-7-4-6-18(13-20)24(26)27/h3-8,13,19,25H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 385.46 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 78793479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).