[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate

C31H38IN3O4 — CID 141283610

About [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate

[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 141283610) has the molecular formula C31H38IN3O4 and a molecular weight of 643.57 g/mol. Its IUPAC name is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
• PubChem CID: 141283610
• Molecular Formula: C31H38IN3O4
• Molecular Weight: 643.57 g/mol
• Exact Mass: 643.19
• IUPAC Name: [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
• SMILES: Cc1cc(CO)ccc1NC(=O)CCc1ccc(-c2ccccc2)c(NC(=O)OC2CCCN(I(C)C)C2)c1
• InChI: InChI=1S/C31H38IN3O4/c1-22-18-24(21-36)12-15-28(22)33-30(37)16-13-23-11-14-27(25-8-5-4-6-9-25)29(19-23)34-31(38)39-26-10-7-17-35(20-26)32(2)3/h4-6,8-9,11-12,14-15,18-19,26,36H,7,10,13,16-17,20-21H2,1-3H3,(H,33,37)(H,34,38)
• InChIKey: WVQKQFPYBZRJRE-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.57
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate (CID 141283610) is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The canonical SMILES for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate is Cc1cc(CO)ccc1NC(=O)CCc1ccc(-c2ccccc2)c(NC(=O)OC2CCCN(I(C)C)C2)c1.

What is the InChIKey of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The InChIKey is WVQKQFPYBZRJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38IN3O4/c1-22-18-24(21-36)12-15-28(22)33-30(37)16-13-23-11-14-27(25-8-5-4-6-9-25)29(19-23)34-31(38)39-26-10-7-17-35(20-26)32(2)3/h4-6,8-9,11-12,14-15,18-19,26,36H,7,10,13,16-17,20-21H2,1-3H3,(H,33,37)(H,34,38).

What are the key properties of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate?

[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 643.57 g/mol, XLogP of 6.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 141283610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).