[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate

C16H20INO3 — CID 46790669

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
SMILESCC(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H20INO3/c1-11(15(19)18-14-5-3-2-4-6-14)21-16(20)12-7-9-13(17)10-8-12/h7-11,14H,2-6H2,1H3,(H,18,19)
InChIKeyKRKBFXRDZRWXMN-UHFFFAOYSA-N
MW401.24 g/mol
LogP3.29
Rot. Bonds4

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

[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate (PubChem CID 46790669) has the molecular formula C16H20INO3 and a molecular weight of 401.24 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
PubChem CID46790669
Molecular FormulaC16H20INO3
Molecular Weight401.24 g/mol
Exact Mass401.05
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
SMILESCC(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C16H20INO3/c1-11(15(19)18-14-5-3-2-4-6-14)21-16(20)12-7-9-13(17)10-8-12/h7-11,14H,2-6H2,1H3,(H,18,19)
InChIKeyKRKBFXRDZRWXMN-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 53.29
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

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 6998373
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 3637168
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478290
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506979
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193376
[1-(cyclopentylamino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3957199
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833961
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 18080217
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731900
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274992

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate (CID 46790669) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate is CC(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate?
The InChIKey is KRKBFXRDZRWXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO3/c1-11(15(19)18-14-5-3-2-4-6-14)21-16(20)12-7-9-13(17)10-8-12/h7-11,14H,2-6H2,1H3,(H,18,19).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate has a molecular weight of 401.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate is sourced from PubChem (CID 46790669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).