methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate

C12H14Cl2N2O3 — CID 107184847

IUPACmethyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-16(4-3-10(17)19-2)12(18)8-5-7(15)6-9(13)11(8)14/h5-6H,3-4,15H2,1-2H3
InChIKeyBLELZOPKYDNPPO-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.21
Rot. Bonds4

About methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate

methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate (PubChem CID 107184847) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate
PubChem CID107184847
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Namemethyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-16(4-3-10(17)19-2)12(18)8-5-7(15)6-9(13)11(8)14/h5-6H,3-4,15H2,1-2H3
InChIKeyBLELZOPKYDNPPO-UHFFFAOYSA-N
XLogP2.21
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.21
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

5-amino-2,3-dichloro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 107185588
5-amino-2,3-dichloro-N-(3-hydroxybutyl)-N-methylbenzamide
CID 107185944
methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
CID 61109630
methyl 2-[(5-amino-2,3-dichlorobenzoyl)-propan-2-ylamino]acetate
CID 107184293
5-amino-2,3-dichloro-N-methyl-N-prop-2-enylbenzamide
CID 107185667
methyl 3-[(5-chloro-2-methylbenzoyl)-methylamino]propanoate
CID 113329866
methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 3-[(2,6-dichloropyridine-3-carbonyl)-methylamino]propanoate
CID 106993631
methyl 3-[(3-chloro-4-methylbenzoyl)-methylamino]propanoate
CID 63195175
5-amino-2-chloro-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106913729
methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate
CID 54997083
methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate
CID 112699249

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate (CID 107184847) is methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate is COC(=O)CCN(C)C(=O)c1cc(N)cc(Cl)c1Cl.
What is the InChIKey of methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate?
The InChIKey is BLELZOPKYDNPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-16(4-3-10(17)19-2)12(18)8-5-7(15)6-9(13)11(8)14/h5-6H,3-4,15H2,1-2H3.
What are the key properties of methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate?
methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate has a molecular weight of 305.16 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate is sourced from PubChem (CID 107184847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).