2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol

C16H25N3O4 — CID 129392585

IUPAC2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol
SMILESCC(C)Oc1cc(N2CCN(C)[C@@H](CCO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O4/c1-12(2)23-16-10-13(4-5-15(16)19(21)22)18-8-7-17(3)14(11-18)6-9-20/h4-5,10,12,14,20H,6-9,11H2,1-3H3/t14-/m0/s1
InChIKeyBNWXBDKMWGFMJT-AWEZNQCLSA-N
MW323.39 g/mol
LogP1.88
Rot. Bonds6

About 2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol

2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol (PubChem CID 129392585) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol
PubChem CID129392585
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol
SMILESCC(C)Oc1cc(N2CCN(C)[C@@H](CCO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O4/c1-12(2)23-16-10-13(4-5-15(16)19(21)22)18-8-7-17(3)14(11-18)6-9-20/h4-5,10,12,14,20H,6-9,11H2,1-3H3/t14-/m0/s1
InChIKeyBNWXBDKMWGFMJT-AWEZNQCLSA-N
XLogP1.88
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol (CID 129392585) is 2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol is CC(C)Oc1cc(N2CCN(C)[C@@H](CCO)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol?
The InChIKey is BNWXBDKMWGFMJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-12(2)23-16-10-13(4-5-15(16)19(21)22)18-8-7-17(3)14(11-18)6-9-20/h4-5,10,12,14,20H,6-9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol?
2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol has a molecular weight of 323.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 129392585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).