2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone

C20H23Cl2N2O+ — CID 20575581

IUPAC2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone
SMILESC[N+]1(C(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CCCCC1
InChIInChI=1S/C20H23Cl2N2O/c1-24(12-5-2-6-13-24)19(25)14-15-8-3-4-11-18(15)23-20-16(21)9-7-10-17(20)22/h3-4,7-11,23H,2,5-6,12-14H2,1H3/q+1
InChIKeyGVEPTBSWRLAWGH-UHFFFAOYSA-N
MW378.32 g/mol
LogP5.44
Rot. Bonds4

About 2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone

2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone (PubChem CID 20575581) has the molecular formula C20H23Cl2N2O+ and a molecular weight of 378.32 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone
PubChem CID20575581
Molecular FormulaC20H23Cl2N2O+
Molecular Weight378.32 g/mol
Exact Mass377.12
IUPAC Name2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone
SMILESC[N+]1(C(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CCCCC1
InChIInChI=1S/C20H23Cl2N2O/c1-24(12-5-2-6-13-24)19(25)14-15-8-3-4-11-18(15)23-20-16(21)9-7-10-17(20)22/h3-4,7-11,23H,2,5-6,12-14H2,1H3/q+1
InChIKeyGVEPTBSWRLAWGH-UHFFFAOYSA-N
XLogP5.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.32
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,6-dichloroanilino)phenyl]-1-piperidin-1-ylethanone
CID 12884237
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
2,2-dideuterio-2-[2-(2,6-dichloroanilino)phenyl]acetic acid
CID 10661763
(2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 46783545
2-[2-(2,6-dichloroanilino)phenyl]acetate;tris(hydroxymethyl)-methylazanium
CID 15917937
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;morpholine
CID 13042167
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59981465
N-(4-chlorophenyl)-2-[2-(2,6-dichloroanilino)phenyl]acetamide
CID 23764468
2-[2-(2,6-dichloroanilino)phenyl]ethanone;oxosilver
CID 171593274
1,3-dihydroxypropan-2-yl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 90057801

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone?
The IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone (CID 20575581) is 2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone?
The canonical SMILES for 2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone is C[N+]1(C(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CCCCC1.
What is the InChIKey of 2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone?
The InChIKey is GVEPTBSWRLAWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N2O/c1-24(12-5-2-6-13-24)19(25)14-15-8-3-4-11-18(15)23-20-16(21)9-7-10-17(20)22/h3-4,7-11,23H,2,5-6,12-14H2,1H3/q+1.
What are the key properties of 2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone?
2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone has a molecular weight of 378.32 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloroanilino)phenyl]-1-(1-methylpiperidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 20575581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).