[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate

C18H19ClN2O4 — CID 2458837

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C18H19ClN2O4/c1-21(2)14-6-4-5-12(9-14)18(23)25-11-17(22)20-15-10-13(19)7-8-16(15)24-3/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeySAJGJOJWSZZHGU-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.21
Rot. Bonds6

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 2458837) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID2458837
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C18H19ClN2O4/c1-21(2)14-6-4-5-12(9-14)18(23)25-11-17(22)20-15-10-13(19)7-8-16(15)24-3/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeySAJGJOJWSZZHGU-UHFFFAOYSA-N
XLogP3.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626302
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7261040
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-(ethylamino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25442275
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624069
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518897
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518969
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616368
3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860657
[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3279488

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate (CID 2458837) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is SAJGJOJWSZZHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-21(2)14-6-4-5-12(9-14)18(23)25-11-17(22)20-15-10-13(19)7-8-16(15)24-3/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 362.81 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2458837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).