azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate

C17H23Cl2N3O3 — CID 70150385

IUPACazane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESCCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.N.N
InChIInChI=1S/C17H17Cl2NO3.2H3N/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;;/h4-9,20H,3,10H2,1-2H3;2*1H3
InChIKeyQMLCSWIZZXGENJ-UHFFFAOYSA-N
MW388.30 g/mol
LogP5.52
Rot. Bonds6

About azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate

azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate (PubChem CID 70150385) has the molecular formula C17H23Cl2N3O3 and a molecular weight of 388.30 g/mol. Its IUPAC name is azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate.

Molecular Properties

Compound Nameazane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
PubChem CID70150385
Molecular FormulaC17H23Cl2N3O3
Molecular Weight388.30 g/mol
Exact Mass387.11
IUPAC Nameazane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESCCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.N.N
InChIInChI=1S/C17H17Cl2NO3.2H3N/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;;/h4-9,20H,3,10H2,1-2H3;2*1H3
InChIKeyQMLCSWIZZXGENJ-UHFFFAOYSA-N
XLogP5.52
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70500245
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid
CID 70153226
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole
CID 67561255
CID 70287777
CID 70287777
3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 135371636
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate
CID 66619944
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 24752851
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl 5-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 67132573
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 87924025
2-(2,6-dichloro-3-methylanilino)-N-(hydroxymethyl)benzamide
CID 57034426

Frequently Asked Questions

What is the IUPAC name of azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The IUPAC name of azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate (CID 70150385) is azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate.
What is the SMILES notation for azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The canonical SMILES for azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate is CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.N.N.
What is the InChIKey of azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The InChIKey is QMLCSWIZZXGENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3.2H3N/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;;/h4-9,20H,3,10H2,1-2H3;2*1H3.
What are the key properties of azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate has a molecular weight of 388.30 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate is sourced from PubChem (CID 70150385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).