[2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone

C19H20N4O5 — CID 4939456

IUPAC[2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccccc2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H20N4O5/c1-13-8-10-21(11-9-13)19(24)15-4-2-3-5-16(15)20-17-7-6-14(22(25)26)12-18(17)23(27)28/h2-7,12-13,20H,8-11H2,1H3
InChIKeyHPONFFDOANRKPG-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.12
Rot. Bonds5

About [2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone

[2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 4939456) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is [2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID4939456
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name[2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccccc2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H20N4O5/c1-13-8-10-21(11-9-13)19(24)15-4-2-3-5-16(15)20-17-7-6-14(22(25)26)12-18(17)23(27)28/h2-7,12-13,20H,8-11H2,1H3
InChIKeyHPONFFDOANRKPG-UHFFFAOYSA-N
XLogP4.12
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methylpiperidine-1-carbonyl)phenyl]-4-nitrobenzamide
CID 4939305
2-(2,4-dinitroanilino)-N-ethylbenzamide
CID 4949475
[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
CID 115936769
[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
2-(2,4-dinitrophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 4631761
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
1-(2-chlorobenzoyl)-N-(2-chloro-4-nitrophenyl)piperidine-4-carboxamide
CID 17223292
2-[2-(4-methylpiperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607156
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
N-[2-(4-methylpiperidine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 4939416

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone (CID 4939456) is [2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccccc2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is HPONFFDOANRKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-13-8-10-21(11-9-13)19(24)15-4-2-3-5-16(15)20-17-7-6-14(22(25)26)12-18(17)23(27)28/h2-7,12-13,20H,8-11H2,1H3.
What are the key properties of [2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone?
[2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 384.39 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dinitroanilino)phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 4939456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).