methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate

C18H16Cl3NO3 — CID 146425630

IUPACmethyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)CCl
InChIInChI=1S/C18H16Cl3NO3/c1-25-18(24)17(13-4-8-15(21)9-5-13)22(16(23)10-19)11-12-2-6-14(20)7-3-12/h2-9,17H,10-11H2,1H3
InChIKeyZSKYUSWYDFLQRV-UHFFFAOYSA-N
MW400.69 g/mol
LogP4.48
Rot. Bonds6

About methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate

methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate (PubChem CID 146425630) has the molecular formula C18H16Cl3NO3 and a molecular weight of 400.69 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate
PubChem CID146425630
Molecular FormulaC18H16Cl3NO3
Molecular Weight400.69 g/mol
Exact Mass399.02
IUPAC Namemethyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)CCl
InChIInChI=1S/C18H16Cl3NO3/c1-25-18(24)17(13-4-8-15(21)9-5-13)22(16(23)10-19)11-12-2-6-14(20)7-3-12/h2-9,17H,10-11H2,1H3
InChIKeyZSKYUSWYDFLQRV-UHFFFAOYSA-N
XLogP4.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.69
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(4-chlorophenyl)methyl]-N-methoxyacetamide
CID 166406350
2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 86809828
N-[(4-chlorophenyl)methyl]-N-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]propanamide
CID 133237587
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
3-amino-N-butan-2-yl-N-[(4-chlorophenyl)methyl]propanamide
CID 112501851
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-2-phenylacetamide
CID 133237735
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809977
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 133237763
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2-methoxyphenyl)methyl]-2-phenylacetamide
CID 133237216

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate?
The IUPAC name of methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate (CID 146425630) is methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate is COC(=O)C(c1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C(=O)CCl.
What is the InChIKey of methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate?
The InChIKey is ZSKYUSWYDFLQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO3/c1-25-18(24)17(13-4-8-15(21)9-5-13)22(16(23)10-19)11-12-2-6-14(20)7-3-12/h2-9,17H,10-11H2,1H3.
What are the key properties of methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate?
methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate has a molecular weight of 400.69 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 146425630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).