[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate

C13H16Cl2N2O4 — CID 61486880

IUPAC[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
SMILESCOCCCNC(=O)COC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O4/c1-20-4-2-3-17-11(18)7-21-13(19)8-5-9(14)12(15)10(16)6-8/h5-6H,2-4,7,16H2,1H3,(H,17,18)
InChIKeyHXFVTLGWNKUFRW-UHFFFAOYSA-N
MW335.19 g/mol
LogP1.89
Rot. Bonds7

About [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate

[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate (PubChem CID 61486880) has the molecular formula C13H16Cl2N2O4 and a molecular weight of 335.19 g/mol. Its IUPAC name is [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
PubChem CID61486880
Molecular FormulaC13H16Cl2N2O4
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
SMILESCOCCCNC(=O)COC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O4/c1-20-4-2-3-17-11(18)7-21-13(19)8-5-9(14)12(15)10(16)6-8/h5-6H,2-4,7,16H2,1H3,(H,17,18)
InChIKeyHXFVTLGWNKUFRW-UHFFFAOYSA-N
XLogP1.89
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487142
(2-methoxy-2-oxoethyl) 3-amino-4,5-dichlorobenzoate
CID 61320846
[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
CID 60625420
[2-(3-methoxypropylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662025
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate
CID 61322559
[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61320652
butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
3-amino-4,5-dichloro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzamide
CID 62845335
2-fluoroethyl 3-amino-4,5-dichlorobenzoate
CID 80695464
4-amino-3,5-dichloro-N-(5-methoxypentyl)benzamide
CID 103872832

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate?
The IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate (CID 61486880) is [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate.
What is the SMILES notation for [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate?
The canonical SMILES for [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate is COCCCNC(=O)COC(=O)c1cc(N)c(Cl)c(Cl)c1.
What is the InChIKey of [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate?
The InChIKey is HXFVTLGWNKUFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4/c1-20-4-2-3-17-11(18)7-21-13(19)8-5-9(14)12(15)10(16)6-8/h5-6H,2-4,7,16H2,1H3,(H,17,18).
What are the key properties of [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate?
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate has a molecular weight of 335.19 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate is sourced from PubChem (CID 61486880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).