2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol

C21H25N5O8 — CID 155569855

IUPAC2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol
SMILESCc1ccc(NCC(=O)N2CCCCC2)cc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O.C6H3N3O7/c1-12-6-7-14(10-13(12)2)16-11-15(18)17-8-4-3-5-9-17;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-7,10,16H,3-5,8-9,11H2,1-2H3;1-2,10H
InChIKeyFHJJSYCGROSUQR-UHFFFAOYSA-N
MW475.46 g/mol
LogP3.84
Rot. Bonds6

About 2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol

2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol (PubChem CID 155569855) has the molecular formula C21H25N5O8 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol
PubChem CID155569855
Molecular FormulaC21H25N5O8
Molecular Weight475.46 g/mol
Exact Mass475.17
IUPAC Name2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol
SMILESCc1ccc(NCC(=O)N2CCCCC2)cc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O.C6H3N3O7/c1-12-6-7-14(10-13(12)2)16-11-15(18)17-8-4-3-5-9-17;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-7,10,16H,3-5,8-9,11H2,1-2H3;1-2,10H
InChIKeyFHJJSYCGROSUQR-UHFFFAOYSA-N
XLogP3.84
TPSA181.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol
CID 155569774
2-(3-ethoxy-4-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 115669367
2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
CID 60703975
N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
CID 4630159
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone
CID 107573726
2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone
CID 106751115
2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581331
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
CID 71337810
3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 62912812
2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 115571718
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
The IUPAC name of 2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol (CID 155569855) is 2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol.
What is the SMILES notation for 2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
The canonical SMILES for 2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol is Cc1ccc(NCC(=O)N2CCCCC2)cc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
The InChIKey is FHJJSYCGROSUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.C6H3N3O7/c1-12-6-7-14(10-13(12)2)16-11-15(18)17-8-4-3-5-9-17;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h6-7,10,16H,3-5,8-9,11H2,1-2H3;1-2,10H.
What are the key properties of 2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol has a molecular weight of 475.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol is sourced from PubChem (CID 155569855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).