1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone

C20H21N3O5 — CID 4627945

IUPAC1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O5/c24-20(13-17-6-7-18(22(25)26)14-19(17)23(27)28)21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,14,16H,8-13H2
InChIKeyPKKRHBHMZKVDIF-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.53
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone

1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone (PubChem CID 4627945) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
PubChem CID4627945
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O5/c24-20(13-17-6-7-18(22(25)26)14-19(17)23(27)28)21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,14,16H,8-13H2
InChIKeyPKKRHBHMZKVDIF-UHFFFAOYSA-N
XLogP3.53
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
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

1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 4631761
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 5019550
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931900
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 7467861
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone
CID 133342478
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4180003
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 9204572
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
4-benzyl-1-(3-nitrophenyl)piperidine
CID 11652301

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone (CID 4627945) is 1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone?
The InChIKey is PKKRHBHMZKVDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-20(13-17-6-7-18(22(25)26)14-19(17)23(27)28)21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,14,16H,8-13H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone?
1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone has a molecular weight of 383.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone is sourced from PubChem (CID 4627945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).