methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate

C13H14Cl2INO3 — CID 61010031

IUPACmethyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H14Cl2INO3/c1-3-17(5-4-11(18)20-2)13(19)9-6-8(14)7-10(15)12(9)16/h6-7H,3-5H2,1-2H3
InChIKeyQCQMGBZMMMSUGI-UHFFFAOYSA-N
MW430.07 g/mol
LogP3.62
Rot. Bonds5

About methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate

methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate (PubChem CID 61010031) has the molecular formula C13H14Cl2INO3 and a molecular weight of 430.07 g/mol. Its IUPAC name is methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate
PubChem CID61010031
Molecular FormulaC13H14Cl2INO3
Molecular Weight430.07 g/mol
Exact Mass428.94
IUPAC Namemethyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H14Cl2INO3/c1-3-17(5-4-11(18)20-2)13(19)9-6-8(14)7-10(15)12(9)16/h6-7H,3-5H2,1-2H3
InChIKeyQCQMGBZMMMSUGI-UHFFFAOYSA-N
XLogP3.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.07
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3,5-dichloro-2-iodobenzoyl)-methylamino]acetate
CID 43407668
methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate
CID 80973104
2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid
CID 54898475
methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate
CID 61007496
3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832093
methyl 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-ethylamino]propanoate
CID 61010166
methyl 3-[(3,5-dimethoxybenzoyl)-ethylamino]propanoate
CID 61007489
2-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62818591
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122
methyl 3-[(5-chloropyrazine-2-carbonyl)-ethylamino]propanoate
CID 103817201
methyl 3-[carbonochloridoyl(ethyl)amino]propanoate
CID 20566212
ethyl 3,5-dichloro-2-iodobenzoate
CID 75361260

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate?
The IUPAC name of methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate (CID 61010031) is methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate?
The InChIKey is QCQMGBZMMMSUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2INO3/c1-3-17(5-4-11(18)20-2)13(19)9-6-8(14)7-10(15)12(9)16/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate?
methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate has a molecular weight of 430.07 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate is sourced from PubChem (CID 61010031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).