1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol

C18H29N3O3 — CID 124844307

IUPAC1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC[C@@H]1CN(c2ccccc2[N+](=O)[O-])[C@@H](CC)CN1CC(C)(C)O
InChIInChI=1S/C18H29N3O3/c1-5-14-12-20(16-9-7-8-10-17(16)21(23)24)15(6-2)11-19(14)13-18(3,4)22/h7-10,14-15,22H,5-6,11-13H2,1-4H3/t14-,15+/m1/s1
InChIKeyFZNKKYXOZHCMJN-CABCVRRESA-N
MW335.45 g/mol
LogP3.04
Rot. Bonds6

About 1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol

1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 124844307) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol
PubChem CID124844307
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC[C@@H]1CN(c2ccccc2[N+](=O)[O-])[C@@H](CC)CN1CC(C)(C)O
InChIInChI=1S/C18H29N3O3/c1-5-14-12-20(16-9-7-8-10-17(16)21(23)24)15(6-2)11-19(14)13-18(3,4)22/h7-10,14-15,22H,5-6,11-13H2,1-4H3/t14-,15+/m1/s1
InChIKeyFZNKKYXOZHCMJN-CABCVRRESA-N
XLogP3.04
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
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

[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-nitrophenyl)pyrrolidin-2-yl]methanol
CID 57136502
1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone
CID 98768511
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
2,5-diethyl-1-(4-methyl-2-nitrophenyl)piperazine
CID 64979070
(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
CID 7059973
(2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95625612
methyl 4-hydroxy-1-(2-nitrophenyl)pyrrolidine-2-carboxylate
CID 20651268
(2R,5S)-N-[3-(1,3-dithiolan-2-yl)phenyl]-2,5-diethyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 124861611
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
(1R,2S,3S,6R,7S)-N-tert-butyl-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 56955230
4-(3-tert-butylphenyl)-1-(2-nitrophenyl)piperazine-2-carboxylic acid
CID 171061937
(2R)-2-methyl-1-(2-nitrophenyl)piperazine
CID 54528666

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol (CID 124844307) is 1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol is CC[C@@H]1CN(c2ccccc2[N+](=O)[O-])[C@@H](CC)CN1CC(C)(C)O.
What is the InChIKey of 1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is FZNKKYXOZHCMJN-CABCVRRESA-N. The full InChI is InChI=1S/C18H29N3O3/c1-5-14-12-20(16-9-7-8-10-17(16)21(23)24)15(6-2)11-19(14)13-18(3,4)22/h7-10,14-15,22H,5-6,11-13H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of 1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol?
1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 335.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 124844307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).