methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate

C17H18INO2 — CID 43784580

IUPACmethyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(C)c2ccc(I)cc2)c1C
InChIInChI=1S/C17H18INO2/c1-11-15(17(20)21-3)5-4-6-16(11)19-12(2)13-7-9-14(18)10-8-13/h4-10,12,19H,1-3H3
InChIKeyJSVFTNOEEGYZES-UHFFFAOYSA-N
MW395.24 g/mol
LogP4.56
Rot. Bonds4

About methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate

methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate (PubChem CID 43784580) has the molecular formula C17H18INO2 and a molecular weight of 395.24 g/mol. Its IUPAC name is methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate
PubChem CID43784580
Molecular FormulaC17H18INO2
Molecular Weight395.24 g/mol
Exact Mass395.04
IUPAC Namemethyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(C)c2ccc(I)cc2)c1C
InChIInChI=1S/C17H18INO2/c1-11-15(17(20)21-3)5-4-6-16(11)19-12(2)13-7-9-14(18)10-8-13/h4-10,12,19H,1-3H3
InChIKeyJSVFTNOEEGYZES-UHFFFAOYSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322026
methyl 2-methyl-3-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
CID 43714447
methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate
CID 43714429
2-methyl-3-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 43737323
3-chloro-N-[1-(4-iodophenyl)ethyl]-2-methylaniline
CID 43758590
methyl 2-amino-3-(1-phenylethylamino)benzoate
CID 115544214
methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate
CID 107705419
methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
CID 43778955
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid
CID 43737282
methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate
CID 1301700
N-[1-(4-iodophenyl)ethyl]-2-methoxyaniline
CID 43757793
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate (CID 43784580) is methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate is COC(=O)c1cccc(NC(C)c2ccc(I)cc2)c1C.
What is the InChIKey of methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate?
The InChIKey is JSVFTNOEEGYZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO2/c1-11-15(17(20)21-3)5-4-6-16(11)19-12(2)13-7-9-14(18)10-8-13/h4-10,12,19H,1-3H3.
What are the key properties of methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate?
methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate has a molecular weight of 395.24 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate is sourced from PubChem (CID 43784580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).