2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide

C20H23N3O3 — CID 142777077

IUPAC2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide
SMILESNC(=O)Cc1cccc(C2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c21-19(24)13-17-7-4-8-18(20(17)23(25)26)16-9-11-22(12-10-16)14-15-5-2-1-3-6-15/h1-8,16H,9-14H2,(H2,21,24)
InChIKeyGXQQASYPIMEHLF-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.00
Rot. Bonds6

About 2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide

2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide (PubChem CID 142777077) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide
PubChem CID142777077
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide
SMILESNC(=O)Cc1cccc(C2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c21-19(24)13-17-7-4-8-18(20(17)23(25)26)16-9-11-22(12-10-16)14-15-5-2-1-3-6-15/h1-8,16H,9-14H2,(H2,21,24)
InChIKeyGXQQASYPIMEHLF-UHFFFAOYSA-N
XLogP3.00
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]acetamide
CID 70002970
1-benzyl-3-(2-nitrophenyl)pyrrolidine
CID 23087338
bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate
CID 176894862
1-benzyl-4-(2-propylphenyl)piperidine
CID 143140323
[[2-(1-benzylpiperidin-4-yl)phenyl]-phenylmethyl] carbamate
CID 69028746
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
[2-(1-benzylpyrrolidin-3-yl)phenyl]methanamine
CID 19959051
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
2-[1-[(2-cyclopropylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79983220
1-[(2-cyclopropylphenyl)methyl]piperidine-4-carboxylic acid
CID 79982598
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide?
The IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide (CID 142777077) is 2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide.
What is the SMILES notation for 2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide?
The canonical SMILES for 2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide is NC(=O)Cc1cccc(C2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide?
The InChIKey is GXQQASYPIMEHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c21-19(24)13-17-7-4-8-18(20(17)23(25)26)16-9-11-22(12-10-16)14-15-5-2-1-3-6-15/h1-8,16H,9-14H2,(H2,21,24).
What are the key properties of 2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide?
2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide has a molecular weight of 353.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzylpiperidin-4-yl)-2-nitrophenyl]acetamide is sourced from PubChem (CID 142777077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).