N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide

C27H36ClN3O4 — CID 46832403

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide (PubChem CID 46832403) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide
• PubChem CID: 46832403
• Molecular Formula: C27H36ClN3O4
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.24
• IUPAC Name: N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide
• SMILES: COc1ccccc1CN1CCNC(C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1
• InChI: InChI=1S/C27H36ClN3O4/c1-19(2)15-31(16-20-13-22(28)26-25(14-20)34-11-6-12-35-26)27(32)23-18-30(10-9-29-23)17-21-7-4-5-8-24(21)33-3/h4-5,7-8,13-14,19,23,29H,6,9-12,15-18H2,1-3H3
• InChIKey: SHVKBXGRZNXZNK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide?

The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide (CID 46832403) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide.

What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide?

The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide is COc1ccccc1CN1CCNC(C(=O)N(Cc2cc(Cl)c3c(c2)OCCCO3)CC(C)C)C1.

What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide?

The InChIKey is SHVKBXGRZNXZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4/c1-19(2)15-31(16-20-13-22(28)26-25(14-20)34-11-6-12-35-26)27(32)23-18-30(10-9-29-23)17-21-7-4-5-8-24(21)33-3/h4-5,7-8,13-14,19,23,29H,6,9-12,15-18H2,1-3H3.

What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide?

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide has a molecular weight of 502.06 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide is sourced from PubChem (CID 46832403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).