2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide

C21H25N3O4 — CID 55519862

IUPAC2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CN2CCC(C(O)c3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O4/c1-15-18(8-5-9-19(15)24(27)28)22-20(25)14-23-12-10-17(11-13-23)21(26)16-6-3-2-4-7-16/h2-9,17,21,26H,10-14H2,1H3,(H,22,25)
InChIKeyNFJOVBPMWGMAPM-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.29
Rot. Bonds6

About 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide

2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 55519862) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID55519862
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CN2CCC(C(O)c3ccccc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O4/c1-15-18(8-5-9-19(15)24(27)28)22-20(25)14-23-12-10-17(11-13-23)21(26)16-6-3-2-4-7-16/h2-9,17,21,26H,10-14H2,1H3,(H,22,25)
InChIKeyNFJOVBPMWGMAPM-UHFFFAOYSA-N
XLogP3.29
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

N-(2,3-dimethylphenyl)-2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]acetamide
CID 134038789
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 31058739
2-(4-hydroxypiperidin-1-yl)-N-(2-nitrophenyl)acetamide
CID 31480734
N-(2-methyl-3-nitrophenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 9451916
1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55857531
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 42939544
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
1-[2-(2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2919057
3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 95331656
N-(3-fluorophenyl)-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]acetamide
CID 33350694
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 24615917
N-[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 33102987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide (CID 55519862) is 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)CN2CCC(C(O)c3ccccc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is NFJOVBPMWGMAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-18(8-5-9-19(15)24(27)28)22-20(25)14-23-12-10-17(11-13-23)21(26)16-6-3-2-4-7-16/h2-9,17,21,26H,10-14H2,1H3,(H,22,25).
What are the key properties of 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 383.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 55519862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).