ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate

C18H20INO2 — CID 23067193

IUPACethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate
SMILESCCOC(=O)CC(NCc1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C18H20INO2/c1-2-22-18(21)12-17(15-8-10-16(19)11-9-15)20-13-14-6-4-3-5-7-14/h3-11,17,20H,2,12-13H2,1H3
InChIKeyUKYGBPYDIOZCSW-UHFFFAOYSA-N
MW409.27 g/mol
LogP4.08
Rot. Bonds7

About ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate

ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate (PubChem CID 23067193) has the molecular formula C18H20INO2 and a molecular weight of 409.27 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate
PubChem CID23067193
Molecular FormulaC18H20INO2
Molecular Weight409.27 g/mol
Exact Mass409.05
IUPAC Nameethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate
SMILESCCOC(=O)CC(NCc1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C18H20INO2/c1-2-22-18(21)12-17(15-8-10-16(19)11-9-15)20-13-14-6-4-3-5-7-14/h3-11,17,20H,2,12-13H2,1H3
InChIKeyUKYGBPYDIOZCSW-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
ethyl (3S)-3-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-phenylpropanoate
CID 118176607
ethyl (3R)-3-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-3-phenylpropanoate
CID 16726269
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297128
3-[(4-methylphenyl)methylamino]-3-phenylpropanamide
CID 22386201
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate
CID 171201574
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
CID 23067143

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate?
The IUPAC name of ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate (CID 23067193) is ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate.
What is the SMILES notation for ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate?
The canonical SMILES for ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate is CCOC(=O)CC(NCc1ccccc1)c1ccc(I)cc1.
What is the InChIKey of ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate?
The InChIKey is UKYGBPYDIOZCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO2/c1-2-22-18(21)12-17(15-8-10-16(19)11-9-15)20-13-14-6-4-3-5-7-14/h3-11,17,20H,2,12-13H2,1H3.
What are the key properties of ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate?
ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate has a molecular weight of 409.27 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate is sourced from PubChem (CID 23067193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).