methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate

C13H16Cl2N2O3 — CID 107184293

IUPACmethyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(N)cc(Cl)c1Cl)C(C)C
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)17(6-11(18)20-3)13(19)9-4-8(16)5-10(14)12(9)15/h4-5,7H,6,16H2,1-3H3
InChIKeyNLHOUIKCGCWQIC-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate

methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate (PubChem CID 107184293) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate
PubChem CID107184293
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Namemethyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1cc(N)cc(Cl)c1Cl)C(C)C
InChIInChI=1S/C13H16Cl2N2O3/c1-7(2)17(6-11(18)20-3)13(19)9-4-8(16)5-10(14)12(9)15/h4-5,7H,6,16H2,1-3H3
InChIKeyNLHOUIKCGCWQIC-UHFFFAOYSA-N
XLogP2.60
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate
CID 107184847
methyl 2-[(2,6-dichlorobenzoyl)-propan-2-ylamino]acetate
CID 55005992
methyl 2-[(5-chloro-2-iodobenzoyl)-propan-2-ylamino]acetate
CID 113223737
methyl 2-[(4-amino-5-methylthiophene-2-carbonyl)-propan-2-ylamino]acetate
CID 61108861
methyl 2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 63195216
methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
CID 54941937
methyl 2-[(2,5-dimethylfuran-3-carbonyl)-propan-2-ylamino]acetate
CID 54942114
methyl 2-[(4-chloro-3-fluorobenzoyl)-propan-2-ylamino]acetate
CID 103876685
5-amino-2,3-dichloro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 107185588
5-amino-2,3-dichloro-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211060
5-amino-2,3-dichloro-N-(3-hydroxybutyl)-N-methylbenzamide
CID 107185944
5-amino-2,3-dichloro-N-(2-hydroxy-3-methylbutyl)benzamide
CID 107185931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate (CID 107184293) is methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate is COC(=O)CN(C(=O)c1cc(N)cc(Cl)c1Cl)C(C)C.
What is the InChIKey of methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate?
The InChIKey is NLHOUIKCGCWQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7(2)17(6-11(18)20-3)13(19)9-4-8(16)5-10(14)12(9)15/h4-5,7H,6,16H2,1-3H3.
What are the key properties of methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate?
methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate has a molecular weight of 319.19 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 107184293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).