(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone

C19H20N2O3 — CID 814715

IUPAC(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-19(17-6-8-18(9-7-17)21(23)24)20-12-10-16(11-13-20)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2
InChIKeyPWAXALXCQOHMEG-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.69
Rot. Bonds4

About (4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone

(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone (PubChem CID 814715) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
PubChem CID814715
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-19(17-6-8-18(9-7-17)21(23)24)20-12-10-16(11-13-20)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2
InChIKeyPWAXALXCQOHMEG-UHFFFAOYSA-N
XLogP3.69
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-nitrophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 12806999
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
(4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone
CID 71824820
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
N-[[1-(4-nitrobenzoyl)piperidin-4-yl]methyl]-N'-phenyloxamide
CID 3126779
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
4-(4-benzylpiperidine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 9414267
1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
CID 4627945
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 7467861
(4-benzylpiperidin-1-yl)-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164898776

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone (CID 814715) is (4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is PWAXALXCQOHMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-19(17-6-8-18(9-7-17)21(23)24)20-12-10-16(11-13-20)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2.
What are the key properties of (4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone?
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone has a molecular weight of 324.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 814715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).