[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone

C18H27N3O4 — CID 99830178

IUPAC[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone
SMILESCC[C@@H](CO)N1CCN(C(=O)c2ccc(C(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H27N3O4/c1-4-15(12-22)19-7-9-20(10-8-19)18(23)14-5-6-16(13(2)3)17(11-14)21(24)25/h5-6,11,13,15,22H,4,7-10,12H2,1-3H3/t15-/m0/s1
InChIKeyMSZLJTKUEKIGSI-HNNXBMFYSA-N
MW349.43 g/mol
LogP2.25
Rot. Bonds6

About [4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone

[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone (PubChem CID 99830178) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is [4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone
PubChem CID99830178
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone
SMILESCC[C@@H](CO)N1CCN(C(=O)c2ccc(C(C)C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H27N3O4/c1-4-15(12-22)19-7-9-20(10-8-19)18(23)14-5-6-16(13(2)3)17(11-14)21(24)25/h5-6,11,13,15,22H,4,7-10,12H2,1-3H3/t15-/m0/s1
InChIKeyMSZLJTKUEKIGSI-HNNXBMFYSA-N
XLogP2.25
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.25
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

(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone
CID 99776499
(4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone
CID 110000381
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid
CID 66583801
4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 17352788
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
[4-(2-methoxypropyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 170008134
(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 3390520
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
[4-[(2R)-1-hydroxybutan-2-yl]piperazin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 97237412
2-cyclopentyl-N,N-diethyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 46024001

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone?
The IUPAC name of [4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone (CID 99830178) is [4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone?
The canonical SMILES for [4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone is CC[C@@H](CO)N1CCN(C(=O)c2ccc(C(C)C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone?
The InChIKey is MSZLJTKUEKIGSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-4-15(12-22)19-7-9-20(10-8-19)18(23)14-5-6-16(13(2)3)17(11-14)21(24)25/h5-6,11,13,15,22H,4,7-10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of [4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone?
[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone has a molecular weight of 349.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 99830178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).