(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

C19H24N3O4+ — CID 6970381

IUPAC(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O4/c23-18(15-26-19-8-6-17(7-9-19)22(24)25)14-20-10-12-21(13-11-20)16-4-2-1-3-5-16/h1-9,18,23H,10-15H2/p+1/t18-/m0/s1
InChIKeyYUCVJMDCNFAFMN-SFHVURJKSA-O
MW358.42 g/mol
LogP0.74
Rot. Bonds7

About (2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 6970381) has the molecular formula C19H24N3O4+ and a molecular weight of 358.42 g/mol. Its IUPAC name is (2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID6970381
Molecular FormulaC19H24N3O4+
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O4/c23-18(15-26-19-8-6-17(7-9-19)22(24)25)14-20-10-12-21(13-11-20)16-4-2-1-3-5-16/h1-9,18,23H,10-15H2/p+1/t18-/m0/s1
InChIKeyYUCVJMDCNFAFMN-SFHVURJKSA-O
XLogP0.74
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 6980328
(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7085021
(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol
CID 6962569
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride
CID 5361391
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (CID 6970381) is (2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is O=[N+]([O-])c1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is YUCVJMDCNFAFMN-SFHVURJKSA-O. The full InChI is InChI=1S/C19H23N3O4/c23-18(15-26-19-8-6-17(7-9-19)22(24)25)14-20-10-12-21(13-11-20)16-4-2-1-3-5-16/h1-9,18,23H,10-15H2/p+1/t18-/m0/s1.
What are the key properties of (2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol has a molecular weight of 358.42 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 6970381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).