(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone

C21H23N3O5 — CID 36608433

IUPAC(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1ccc(CCC2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H23N3O5/c1-15-2-4-16(5-3-15)6-7-17-8-10-22(11-9-17)21(25)18-12-19(23(26)27)14-20(13-18)24(28)29/h2-5,12-14,17H,6-11H2,1H3
InChIKeyIRJLFVLLQJYBJQ-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.30
Rot. Bonds6

About (3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone

(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 36608433) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
PubChem CID36608433
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1ccc(CCC2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H23N3O5/c1-15-2-4-16(5-3-15)6-7-17-8-10-22(11-9-17)21(25)18-12-19(23(26)27)14-20(13-18)24(28)29/h2-5,12-14,17H,6-11H2,1H3
InChIKeyIRJLFVLLQJYBJQ-UHFFFAOYSA-N
XLogP4.30
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.30
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

methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate
CID 24567040
2-methyl-5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]isoindole-1,3-dione
CID 46679856
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 24571460
N-[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 24567090
[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]methylurea
CID 25492389
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 25492012
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60527132
2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 107903147
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
[(1R,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928091
[(1S,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928092

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of (3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone (CID 36608433) is (3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone is Cc1ccc(CCC2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of (3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is IRJLFVLLQJYBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-15-2-4-16(5-3-15)6-7-17-8-10-22(11-9-17)21(25)18-12-19(23(26)27)14-20(13-18)24(28)29/h2-5,12-14,17H,6-11H2,1H3.
What are the key properties of (3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone?
(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 397.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 36608433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).