ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate

C19H21IN2O3 — CID 22905331

IUPACethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)c1cc(I)cc(N)c1-c1ccccc1
InChIInChI=1S/C19H21IN2O3/c1-3-25-17(23)9-12(2)22-19(24)15-10-14(20)11-16(21)18(15)13-7-5-4-6-8-13/h4-8,10-12H,3,9,21H2,1-2H3,(H,22,24)
InChIKeyHXANUOMBKGWCKH-UHFFFAOYSA-N
MW452.29 g/mol
LogP3.61
Rot. Bonds6

About ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate

ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate (PubChem CID 22905331) has the molecular formula C19H21IN2O3 and a molecular weight of 452.29 g/mol. Its IUPAC name is ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate
PubChem CID22905331
Molecular FormulaC19H21IN2O3
Molecular Weight452.29 g/mol
Exact Mass452.06
IUPAC Nameethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)c1cc(I)cc(N)c1-c1ccccc1
InChIInChI=1S/C19H21IN2O3/c1-3-25-17(23)9-12(2)22-19(24)15-10-14(20)11-16(21)18(15)13-7-5-4-6-8-13/h4-8,10-12H,3,9,21H2,1-2H3,(H,22,24)
InChIKeyHXANUOMBKGWCKH-UHFFFAOYSA-N
XLogP3.61
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate?
The IUPAC name of ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate (CID 22905331) is ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate?
The canonical SMILES for ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate is CCOC(=O)CC(C)NC(=O)c1cc(I)cc(N)c1-c1ccccc1.
What is the InChIKey of ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate?
The InChIKey is HXANUOMBKGWCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O3/c1-3-25-17(23)9-12(2)22-19(24)15-10-14(20)11-16(21)18(15)13-7-5-4-6-8-13/h4-8,10-12H,3,9,21H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate?
ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate has a molecular weight of 452.29 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-amino-5-iodo-2-phenylbenzoyl)amino]butanoate is sourced from PubChem (CID 22905331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).