2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide

C16H20Cl4N2O2 — CID 15128

IUPAC2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(CN(CC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl
InChIInChI=1S/C16H20Cl4N2O2/c1-3-21(15(23)13(17)18)9-11-5-7-12(8-6-11)10-22(4-2)16(24)14(19)20/h5-8,13-14H,3-4,9-10H2,1-2H3
InChIKeyAEHLRHNHBHGHBT-UHFFFAOYSA-N
MW414.16 g/mol
LogP3.99
Rot. Bonds8

About 2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide

2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide (PubChem CID 15128) has the molecular formula C16H20Cl4N2O2 and a molecular weight of 414.16 g/mol. Its IUPAC name is 2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide
PubChem CID15128
Molecular FormulaC16H20Cl4N2O2
Molecular Weight414.16 g/mol
Exact Mass412.03
IUPAC Name2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide
SMILESCCN(Cc1ccc(CN(CC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl
InChIInChI=1S/C16H20Cl4N2O2/c1-3-21(15(23)13(17)18)9-11-5-7-12(8-6-11)10-22(4-2)16(24)14(19)20/h5-8,13-14H,3-4,9-10H2,1-2H3
InChIKeyAEHLRHNHBHGHBT-UHFFFAOYSA-N
XLogP3.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.16
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Teclozan
CID 21723
N,N-Dibenzyl-2-chloroacetamide
CID 220099
2-Chloro-1-[4-(1-phenylethyl)piperazin-1-yl]ethan-1-one hydrochloride
CID 16196748
1-(4-Benzylpiperazin-1-yl)-2,2-dichloroethanone
CID 2133895
2-Chloro-1-[4-[(3-methylphenyl)methyl]-1-piperazinyl]ethanone
CID 2454965
2-Chloro-1-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one
CID 2454968
N-benzyl-2-chloro-N-ethylacetamide
CID 2392406
N-benzyl-2-chloro-N-methylacetamide
CID 4639192
1-(4-Benzylpiperazin-1-yl)-2,2,2-trichloroethanone
CID 874461
1-(4-Benzylpiperazin-1-yl)-2-chloroethanone
CID 1537095
N-[[4-[[acetyl(methyl)amino]methyl]phenyl]methyl]-N-methylacetamide
CID 20593123
2-Chloro-N-methyl-N-(2-phenylethyl)acetamide
CID 12557952

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide?
The IUPAC name of 2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide (CID 15128) is 2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide.
What is the SMILES notation for 2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide?
The canonical SMILES for 2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide is CCN(Cc1ccc(CN(CC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide?
The InChIKey is AEHLRHNHBHGHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl4N2O2/c1-3-21(15(23)13(17)18)9-11-5-7-12(8-6-11)10-22(4-2)16(24)14(19)20/h5-8,13-14H,3-4,9-10H2,1-2H3.
What are the key properties of 2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide?
2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide has a molecular weight of 414.16 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[[4-[[(2,2-dichloroacetyl)-ethylamino]methyl]phenyl]methyl]-N-ethylacetamide is sourced from PubChem (CID 15128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).