[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone

C20H22N2O4 — CID 133397814

IUPAC[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESCC(O)C1CCCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H22N2O4/c1-14(23)17-8-5-11-21(13-17)18-10-9-16(12-19(18)22(25)26)20(24)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17,23H,5,8,11,13H2,1H3
InChIKeyNYABYIYPKBHJKC-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.42
Rot. Bonds5

About [4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone

[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone (PubChem CID 133397814) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
PubChem CID133397814
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESCC(O)C1CCCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H22N2O4/c1-14(23)17-8-5-11-21(13-17)18-10-9-16(12-19(18)22(25)26)20(24)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17,23H,5,8,11,13H2,1H3
InChIKeyNYABYIYPKBHJKC-UHFFFAOYSA-N
XLogP3.42
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.42
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-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[3-nitro-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]phenyl]-phenylmethanone
CID 97014629
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
1-(4-benzoyl-2-nitrophenyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55829453
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone (CID 133397814) is [4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone is CC(O)C1CCCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is NYABYIYPKBHJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14(23)17-8-5-11-21(13-17)18-10-9-16(12-19(18)22(25)26)20(24)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17,23H,5,8,11,13H2,1H3.
What are the key properties of [4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone?
[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 354.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 133397814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).