N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide

C21H27FIN3O2 — CID 22271689

IUPACN-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide
SMILESCCN(CC)CC(O)CNC(=O)c1cc(F)ccc1Nc1ccc(I)cc1C
InChIInChI=1S/C21H27FIN3O2/c1-4-26(5-2)13-17(27)12-24-21(28)18-11-15(22)6-8-20(18)25-19-9-7-16(23)10-14(19)3/h6-11,17,25,27H,4-5,12-13H2,1-3H3,(H,24,28)
InChIKeyXQLIVOYIWQHNST-UHFFFAOYSA-N
MW499.37 g/mol
LogP3.91
Rot. Bonds9

About N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide

N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 22271689) has the molecular formula C21H27FIN3O2 and a molecular weight of 499.37 g/mol. Its IUPAC name is N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound NameN-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide
PubChem CID22271689
Molecular FormulaC21H27FIN3O2
Molecular Weight499.37 g/mol
Exact Mass499.11
IUPAC NameN-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide
SMILESCCN(CC)CC(O)CNC(=O)c1cc(F)ccc1Nc1ccc(I)cc1C
InChIInChI=1S/C21H27FIN3O2/c1-4-26(5-2)13-17(27)12-24-21(28)18-11-15(22)6-8-20(18)25-19-9-7-16(23)10-14(19)3/h6-11,17,25,27H,4-5,12-13H2,1-3H3,(H,24,28)
InChIKeyXQLIVOYIWQHNST-UHFFFAOYSA-N
XLogP3.91
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(2-hydroxybutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286611
5-bromo-N-[2-(diethylamino)ethyl]-2-(4-iodo-2-methylanilino)benzamide
CID 22226090
N-benzyl-4-fluoro-2-(4-iodo-2-methylanilino)benzamide
CID 10173887
5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide
CID 159834623
4-fluoro-2-(4-iodo-2-methylanilino)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 10173990
N-[3-(dimethylamino)-2-hydroxypropyl]-2,4-difluorobenzamide
CID 110281414
4-fluoro-2-(4-iodo-2-methylanilino)-N-(2H-tetrazol-5-yl)benzamide
CID 10216768
5-iodo-2-(4-iodo-2-methylanilino)benzamide
CID 142657189
N-[cyclobutyl(hydroxy)methoxy]-4-fluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22285937
2-(2-acetyl-4-fluorophenoxy)-N-(4-iodo-2-methylphenyl)acetamide
CID 112774643
N-[4-fluoro-2-(4-iodo-2-methylanilino)phenyl]-2-methoxybenzamide
CID 174430701
4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 87738648

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide (CID 22271689) is N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide is CCN(CC)CC(O)CNC(=O)c1cc(F)ccc1Nc1ccc(I)cc1C.
What is the InChIKey of N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is XQLIVOYIWQHNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FIN3O2/c1-4-26(5-2)13-17(27)12-24-21(28)18-11-15(22)6-8-20(18)25-19-9-7-16(23)10-14(19)3/h6-11,17,25,27H,4-5,12-13H2,1-3H3,(H,24,28).
What are the key properties of N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide?
N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 499.37 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)-2-hydroxypropyl]-5-fluoro-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 22271689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).