2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide

C20H22ClFIN3O4 — CID 22286043

IUPAC2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide
SMILESO=C(NOCC(O)CN1CCOCC1)c1ccc(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C20H22ClFIN3O4/c21-17-10-14(23)2-4-18(17)24-19-9-13(22)1-3-16(19)20(28)25-30-12-15(27)11-26-5-7-29-8-6-26/h1-4,9-10,15,24,27H,5-8,11-12H2,(H,25,28)
InChIKeyFNWZKQXLFKBPRT-UHFFFAOYSA-N
MW549.77 g/mol
LogP3.18
Rot. Bonds8

About 2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide

2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide (PubChem CID 22286043) has the molecular formula C20H22ClFIN3O4 and a molecular weight of 549.77 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide
PubChem CID22286043
Molecular FormulaC20H22ClFIN3O4
Molecular Weight549.77 g/mol
Exact Mass549.03
IUPAC Name2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide
SMILESO=C(NOCC(O)CN1CCOCC1)c1ccc(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C20H22ClFIN3O4/c21-17-10-14(23)2-4-18(17)24-19-9-13(22)1-3-16(19)20(28)25-30-12-15(27)11-26-5-7-29-8-6-26/h1-4,9-10,15,24,27H,5-8,11-12H2,(H,25,28)
InChIKeyFNWZKQXLFKBPRT-UHFFFAOYSA-N
XLogP3.18
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.77
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22286222
2-(2-chloro-4-iodoanilino)-4-fluoro-N-(3-hydroxypropoxy)benzamide
CID 10205117
4-fluoro-N-(2-hydroxybutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286611
2-(2-chloro-4-iodoanilino)-4-fluoro-N-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 22286598
2-(2-chloro-4-iodoanilino)-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
CID 45481529
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxypentoxy)benzamide
CID 22286452
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22285949
5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
CID 22286231
2-(2-chloro-4-iodoanilino)-4-fluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxybenzamide
CID 22286560
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22285979
2-chloro-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-methylbenzamide
CID 111912534
2-(2-bromo-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide;2-(2-bromo-4-iodoanilino)-N-(cyclopropylmethoxy)-4-fluorobenzamide;2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide;2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-4-fluorobenzamide;N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 173277062

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide (CID 22286043) is 2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide is O=C(NOCC(O)CN1CCOCC1)c1ccc(F)cc1Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide?
The InChIKey is FNWZKQXLFKBPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFIN3O4/c21-17-10-14(23)2-4-18(17)24-19-9-13(22)1-3-16(19)20(28)25-30-12-15(27)11-26-5-7-29-8-6-26/h1-4,9-10,15,24,27H,5-8,11-12H2,(H,25,28).
What are the key properties of 2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide?
2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide has a molecular weight of 549.77 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-morpholin-4-ylpropoxy)benzamide is sourced from PubChem (CID 22286043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).