[3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate

C21H21IN2O4 — CID 108927398

IUPAC[3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)c3ccccc3I)CC2)c1
InChIInChI=1S/C21H21IN2O4/c1-14(25)28-17-6-4-5-15(13-17)21(27)24-11-9-16(10-12-24)23-20(26)18-7-2-3-8-19(18)22/h2-8,13,16H,9-12H2,1H3,(H,23,26)
InChIKeyFWEGSANOYWUQFE-UHFFFAOYSA-N
MW492.31 g/mol
LogP3.25
Rot. Bonds4

About [3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate

[3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108927398) has the molecular formula C21H21IN2O4 and a molecular weight of 492.31 g/mol. Its IUPAC name is [3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
PubChem CID108927398
Molecular FormulaC21H21IN2O4
Molecular Weight492.31 g/mol
Exact Mass492.05
IUPAC Name[3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)c3ccccc3I)CC2)c1
InChIInChI=1S/C21H21IN2O4/c1-14(25)28-17-6-4-5-15(13-17)21(27)24-11-9-16(10-12-24)23-20(26)18-7-2-3-8-19(18)22/h2-8,13,16H,9-12H2,1H3,(H,23,26)
InChIKeyFWEGSANOYWUQFE-UHFFFAOYSA-N
XLogP3.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108926732
[3-[4-[(4-phenylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108549433
N-(1-benzoylpiperidin-4-yl)-2-iodobenzamide
CID 108550283
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927552
[3-[4-[(4-propan-2-ylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108563357
[3-[4-(cyclopentanecarbonylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927512
2-methoxy-N-[1-(3-methoxybenzoyl)piperidin-4-yl]benzamide
CID 108549181
[3-[[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548503
[3-[4-[[(E)-3-cyclopropylbut-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927580
N-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554674
N-[1-(3-methoxybenzoyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 108554007

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate (CID 108927398) is [3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)c3ccccc3I)CC2)c1.
What is the InChIKey of [3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is FWEGSANOYWUQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O4/c1-14(25)28-17-6-4-5-15(13-17)21(27)24-11-9-16(10-12-24)23-20(26)18-7-2-3-8-19(18)22/h2-8,13,16H,9-12H2,1H3,(H,23,26).
What are the key properties of [3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate?
[3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 492.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108927398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).