1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone

C14H17Cl3N2O — CID 43234694

IUPAC1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCc2c(Cl)ccc(Cl)c2Cl)CC1
InChIInChI=1S/C14H17Cl3N2O/c1-9(20)19-6-4-10(5-7-19)18-8-11-12(15)2-3-13(16)14(11)17/h2-3,10,18H,4-8H2,1H3
InChIKeyNSQYXLVIMXCGMO-UHFFFAOYSA-N
MW335.66 g/mol
LogP3.75
Rot. Bonds3

About 1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone

1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone (PubChem CID 43234694) has the molecular formula C14H17Cl3N2O and a molecular weight of 335.66 g/mol. Its IUPAC name is 1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone
PubChem CID43234694
Molecular FormulaC14H17Cl3N2O
Molecular Weight335.66 g/mol
Exact Mass334.04
IUPAC Name1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCc2c(Cl)ccc(Cl)c2Cl)CC1
InChIInChI=1S/C14H17Cl3N2O/c1-9(20)19-6-4-10(5-7-19)18-8-11-12(15)2-3-13(16)14(11)17/h2-3,10,18H,4-8H2,1H3
InChIKeyNSQYXLVIMXCGMO-UHFFFAOYSA-N
XLogP3.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.66
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2,3-dichlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224238
1-[4-[(5-bromo-2-chlorophenyl)methylamino]piperidin-1-yl]ethanone
CID 103792409
cyclopropyl-[4-[(2,6-dichlorophenyl)methylamino]piperidin-1-yl]methanone
CID 43434750
1-[4-[(2,6-dichlorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43434834
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
1-[4-[(4-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224288
1-[4-(2,3-dichloroanilino)piperidin-1-yl]ethanone
CID 43772128
1-[4-(furan-3-ylmethylamino)piperidin-1-yl]ethanone
CID 60979868
N-[(2,6-dichlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 43215915
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635
1-[4-[(3-bromo-2-tert-butylsulfanylphenyl)methylamino]piperidin-1-yl]ethanone
CID 126835326
N-cyclopropyl-2-[(2,3,6-trichlorophenyl)methylamino]acetamide
CID 43434263

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone (CID 43234694) is 1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NCc2c(Cl)ccc(Cl)c2Cl)CC1.
What is the InChIKey of 1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone?
The InChIKey is NSQYXLVIMXCGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2O/c1-9(20)19-6-4-10(5-7-19)18-8-11-12(15)2-3-13(16)14(11)17/h2-3,10,18H,4-8H2,1H3.
What are the key properties of 1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone?
1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone has a molecular weight of 335.66 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3,6-trichlorophenyl)methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 43234694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).