2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide

C18H23Cl2NO3 — CID 43022127

About 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 43022127) has the molecular formula C18H23Cl2NO3 and a molecular weight of 372.29 g/mol. Its IUPAC name is 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide
• PubChem CID: 43022127
• Molecular Formula: C18H23Cl2NO3
• Molecular Weight: 372.29 g/mol
• Exact Mass: 371.11
• IUPAC Name: 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide
• SMILES: CC(C)C(NC(=O)C1(C)CC1(Cl)Cl)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H23Cl2NO3/c1-11(2)15(21-16(22)17(3)10-18(17,19)20)12-5-6-13-14(9-12)24-8-4-7-23-13/h5-6,9,11,15H,4,7-8,10H2,1-3H3,(H,21,22)
• InChIKey: HLUFYQCBMWPOIB-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.29
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide (CID 43022127) is 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide is CC(C)C(NC(=O)C1(C)CC1(Cl)Cl)c1ccc2c(c1)OCCCO2.

What is the InChIKey of 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide?

The InChIKey is HLUFYQCBMWPOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2NO3/c1-11(2)15(21-16(22)17(3)10-18(17,19)20)12-5-6-13-14(9-12)24-8-4-7-23-13/h5-6,9,11,15H,4,7-8,10H2,1-3H3,(H,21,22).

What are the key properties of 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide?

2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 372.29 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 43022127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).