1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide

C27H35N3O4 — CID 40855407

About 1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide

1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 40855407) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
• PubChem CID: 40855407
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: 1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
• SMILES: CC(C)[C@@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C27H35N3O4/c1-19(2)26(21-9-10-23-24(17-21)34-16-6-15-33-23)29-25(31)18-30-13-11-20(12-14-30)27(32)28-22-7-4-3-5-8-22/h3-5,7-10,17,19-20,26H,6,11-16,18H2,1-2H3,(H,28,32)(H,29,31)/t26-/m1/s1
• InChIKey: GLYDACRMUKQJMM-AREMUKBSSA-N
• XLogP: 4.01
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide (CID 40855407) is 1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide.

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

The canonical SMILES for 1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide is CC(C)[C@@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)OCCCO2.

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

The InChIKey is GLYDACRMUKQJMM-AREMUKBSSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-19(2)26(21-9-10-23-24(17-21)34-16-6-15-33-23)29-25(31)18-30-13-11-20(12-14-30)27(32)28-22-7-4-3-5-8-22/h3-5,7-10,17,19-20,26H,6,11-16,18H2,1-2H3,(H,28,32)(H,29,31)/t26-/m1/s1.

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

1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 40855407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).