1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one

C15H19Cl3N2O — CID 43126506

IUPAC1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one
SMILESCC(Nc1c(Cl)cc(Cl)cc1Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C15H19Cl3N2O/c1-10(15(21)20-6-4-2-3-5-7-20)19-14-12(17)8-11(16)9-13(14)18/h8-10,19H,2-7H2,1H3
InChIKeyHHVXGUBYEOXJJV-UHFFFAOYSA-N
MW349.69 g/mol
LogP4.85
Rot. Bonds3

About 1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one

1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one (PubChem CID 43126506) has the molecular formula C15H19Cl3N2O and a molecular weight of 349.69 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one
PubChem CID43126506
Molecular FormulaC15H19Cl3N2O
Molecular Weight349.69 g/mol
Exact Mass348.06
IUPAC Name1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one
SMILESCC(Nc1c(Cl)cc(Cl)cc1Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C15H19Cl3N2O/c1-10(15(21)20-6-4-2-3-5-7-20)19-14-12(17)8-11(16)9-13(14)18/h8-10,19H,2-7H2,1H3
InChIKeyHHVXGUBYEOXJJV-UHFFFAOYSA-N
XLogP4.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.69
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-chloropyrimidin-2-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 112696405
2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 104723342
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43806052
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
CID 43348090
2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587016
2-(4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083406
1-pyrrolidin-1-yl-2-(2,4,5-trifluoroanilino)propan-1-one
CID 62815898
2-(2,4-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083827
1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
CID 43555646
2,4,6-trichloro-N-propan-2-ylaniline
CID 28992463
3-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]cyclopent-2-en-1-one
CID 113453189
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]propan-1-one
CID 60676820

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one (CID 43126506) is 1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one is CC(Nc1c(Cl)cc(Cl)cc1Cl)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one?
The InChIKey is HHVXGUBYEOXJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3N2O/c1-10(15(21)20-6-4-2-3-5-7-20)19-14-12(17)8-11(16)9-13(14)18/h8-10,19H,2-7H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one?
1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one has a molecular weight of 349.69 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one is sourced from PubChem (CID 43126506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).