1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone

C14H19N3O5 — CID 68592928

IUPAC1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)C(CO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5/c1-10(19)16-6-5-15(8-12(16)9-18)11-3-4-13(17(20)21)14(7-11)22-2/h3-4,7,12,18H,5-6,8-9H2,1-2H3
InChIKeyBOIICSCSGKCBBH-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.63
Rot. Bonds4

About 1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone

1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 68592928) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID68592928
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)C(CO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5/c1-10(19)16-6-5-15(8-12(16)9-18)11-3-4-13(17(20)21)14(7-11)22-2/h3-4,7,12,18H,5-6,8-9H2,1-2H3
InChIKeyBOIICSCSGKCBBH-UHFFFAOYSA-N
XLogP0.63
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.63
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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Related Compounds

(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]acetamide
CID 133355928
1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone
CID 68593304
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate
CID 79033453
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol
CID 129392585

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone (CID 68592928) is 1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)C(CO)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is BOIICSCSGKCBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-10(19)16-6-5-15(8-12(16)9-18)11-3-4-13(17(20)21)14(7-11)22-2/h3-4,7,12,18H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone?
1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 309.32 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 68592928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).