[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate

C17H15ClINO3 — CID 55417735

IUPAC[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
SMILESCC(OC(=O)c1ccc(I)cc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H15ClINO3/c1-11(23-17(22)12-6-8-14(19)9-7-12)16(21)20-10-13-4-2-3-5-15(13)18/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyRGVXJQZKFQLASD-UHFFFAOYSA-N
MW443.67 g/mol
LogP3.81
Rot. Bonds5

About [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate (PubChem CID 55417735) has the molecular formula C17H15ClINO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
PubChem CID55417735
Molecular FormulaC17H15ClINO3
Molecular Weight443.67 g/mol
Exact Mass442.98
IUPAC Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate
SMILESCC(OC(=O)c1ccc(I)cc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C17H15ClINO3/c1-11(23-17(22)12-6-8-14(19)9-7-12)16(21)20-10-13-4-2-3-5-15(13)18/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyRGVXJQZKFQLASD-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 53.81
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

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 46630031
N-[(2-chlorophenyl)methyl]-2-(4-iodophenoxy)propanamide
CID 24511812
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383453
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 46618829
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 40726871
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 46625347
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972668
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938840
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101172
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 18091472
2-(4-acetylphenoxy)-N-[(2-chlorophenyl)methyl]propanamide
CID 17399319
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 55416590

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate (CID 55417735) is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate is CC(OC(=O)c1ccc(I)cc1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate?
The InChIKey is RGVXJQZKFQLASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClINO3/c1-11(23-17(22)12-6-8-14(19)9-7-12)16(21)20-10-13-4-2-3-5-15(13)18/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate?
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate has a molecular weight of 443.67 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-iodobenzoate is sourced from PubChem (CID 55417735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).