ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate

C14H17ClINO3 — CID 103736240

IUPACethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H17ClINO3/c1-3-7-17(9-13(18)20-4-2)14(19)10-5-6-12(16)11(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyZAWRSYNUBWNEGF-UHFFFAOYSA-N
MW409.65 g/mol
LogP3.36
Rot. Bonds6

About ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate

ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate (PubChem CID 103736240) has the molecular formula C14H17ClINO3 and a molecular weight of 409.65 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate
PubChem CID103736240
Molecular FormulaC14H17ClINO3
Molecular Weight409.65 g/mol
Exact Mass408.99
IUPAC Nameethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H17ClINO3/c1-3-7-17(9-13(18)20-4-2)14(19)10-5-6-12(16)11(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyZAWRSYNUBWNEGF-UHFFFAOYSA-N
XLogP3.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.65
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-iodo-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 103735187
N-(2-amino-2-oxoethyl)-N-butyl-3-chloro-4-iodobenzamide
CID 103735007
3-chloro-4-iodo-N-prop-2-enyl-N-propylbenzamide
CID 103222178
3-chloro-4-iodo-N-methyl-N-propylbenzamide
CID 103736028
ethyl 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetate
CID 61012902
ethyl 2-[(4-bromo-2-chlorobenzoyl)-propylamino]acetate
CID 61008661
ethyl 2-[(2-fluoropyridine-4-carbonyl)-propylamino]acetate
CID 55007165
ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
CID 103734908
ethyl 2-[ethyl-(4-ethylbenzoyl)amino]acetate
CID 54900748
ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate
CID 78902105
ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate
CID 113434712
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate?
The IUPAC name of ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate (CID 103736240) is ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate?
The canonical SMILES for ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate is CCCN(CC(=O)OCC)C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate?
The InChIKey is ZAWRSYNUBWNEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClINO3/c1-3-7-17(9-13(18)20-4-2)14(19)10-5-6-12(16)11(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate?
ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate has a molecular weight of 409.65 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate is sourced from PubChem (CID 103736240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).