N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide

C21H25FIN3O3 — CID 24828760

IUPACN-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide
SMILESCCN(CC)CCNC(=O)c1cc([131I])c(NC(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/i23+4
InChIKeyUPRRZQGAQRAODM-AWUWEVMDSA-N
MW517.35 g/mol
LogP3.76
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide

N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide (PubChem CID 24828760) has the molecular formula C21H25FIN3O3 and a molecular weight of 517.35 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide
PubChem CID24828760
Molecular FormulaC21H25FIN3O3
Molecular Weight517.35 g/mol
Exact Mass517.09
IUPAC NameN-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide
SMILESCCN(CC)CCNC(=O)c1cc([131I])c(NC(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/i23+4
InChIKeyUPRRZQGAQRAODM-AWUWEVMDSA-N
XLogP3.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide (CID 24828760) is N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide is CCN(CC)CCNC(=O)c1cc([131I])c(NC(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide?
The InChIKey is UPRRZQGAQRAODM-AWUWEVMDSA-N. The full InChI is InChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/i23+4.
What are the key properties of N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide?
N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide has a molecular weight of 517.35 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodo-2-methoxy(131I)benzamide is sourced from PubChem (CID 24828760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).