(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol

C19H23ClN3O4+ — CID 6980328

IUPAC(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OC[C@@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H22ClN3O4/c20-15-4-3-5-16(12-15)22-10-8-21(9-11-22)13-17(24)14-27-19-7-2-1-6-18(19)23(25)26/h1-7,12,17,24H,8-11,13-14H2/p+1/t17-/m0/s1
InChIKeyFIDGVROMRQUMQG-KRWDZBQOSA-O
MW392.86 g/mol
LogP1.39
Rot. Bonds7

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

(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol (PubChem CID 6980328) has the molecular formula C19H23ClN3O4+ and a molecular weight of 392.86 g/mol. Its IUPAC name is (2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
PubChem CID6980328
Molecular FormulaC19H23ClN3O4+
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccccc1OC[C@@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H22ClN3O4/c20-15-4-3-5-16(12-15)22-10-8-21(9-11-22)13-17(24)14-27-19-7-2-1-6-18(19)23(25)26/h1-7,12,17,24H,8-11,13-14H2/p+1/t17-/m0/s1
InChIKeyFIDGVROMRQUMQG-KRWDZBQOSA-O
XLogP1.39
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 51.39
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'}

Analyze (2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
(2S)-1-morpholin-4-ium-4-yl-3-(2-nitrophenoxy)propan-2-ol
CID 7378153
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8669668
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 6986712
(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7125230
(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
CID 7036655
3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1,1-diphenylpropan-2-ol
CID 56927865
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
(2R)-1-(2,4-dichlorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7111244
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7371361
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol (CID 6980328) is (2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccccc1OC[C@@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol?
The InChIKey is FIDGVROMRQUMQG-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H22ClN3O4/c20-15-4-3-5-16(12-15)22-10-8-21(9-11-22)13-17(24)14-27-19-7-2-1-6-18(19)23(25)26/h1-7,12,17,24H,8-11,13-14H2/p+1/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol?
(2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol has a molecular weight of 392.86 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 6980328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).