methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate

C18H19ClN4O6 — CID 100999272

IUPACmethyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate
SMILESCOC(=O)CNc1cc(N(C)CCc2ccccc2Cl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN4O6/c1-21(8-7-12-5-3-4-6-13(12)19)16-9-14(20-11-18(24)29-2)15(22(25)26)10-17(16)23(27)28/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyYHSVSRBSOGBRGF-UHFFFAOYSA-N
MW422.83 g/mol
LogP3.42
Rot. Bonds9

About methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate

methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate (PubChem CID 100999272) has the molecular formula C18H19ClN4O6 and a molecular weight of 422.83 g/mol. Its IUPAC name is methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate
PubChem CID100999272
Molecular FormulaC18H19ClN4O6
Molecular Weight422.83 g/mol
Exact Mass422.10
IUPAC Namemethyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate
SMILESCOC(=O)CNc1cc(N(C)CCc2ccccc2Cl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN4O6/c1-21(8-7-12-5-3-4-6-13(12)19)16-9-14(20-11-18(24)29-2)15(22(25)26)10-17(16)23(27)28/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKeyYHSVSRBSOGBRGF-UHFFFAOYSA-N
XLogP3.42
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-[methyl(2-phenylethyl)amino]-3-nitrobenzoyl]amino]acetate
CID 87015466
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate
CID 18363996
methyl N-[2-(2-chlorophenyl)ethyl]-N-methylcarbamate
CID 144705758
methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate
CID 115556257
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
CID 62005975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate?
The IUPAC name of methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate (CID 100999272) is methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate.
What is the SMILES notation for methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate?
The canonical SMILES for methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate is COC(=O)CNc1cc(N(C)CCc2ccccc2Cl)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate?
The InChIKey is YHSVSRBSOGBRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O6/c1-21(8-7-12-5-3-4-6-13(12)19)16-9-14(20-11-18(24)29-2)15(22(25)26)10-17(16)23(27)28/h3-6,9-10,20H,7-8,11H2,1-2H3.
What are the key properties of methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate?
methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate has a molecular weight of 422.83 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(2-chlorophenyl)ethyl-methylamino]-2,4-dinitroanilino]acetate is sourced from PubChem (CID 100999272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).