N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide

C27H43N3O4 — CID 23628181

About N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide

N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide (PubChem CID 23628181) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 23628181
• Molecular Formula: C27H43N3O4
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.33
• IUPAC Name: N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide
• SMILES: COCCCN1CCOc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CC4)NC3)cc21
• InChI: InChI=1S/C27H43N3O4/c1-27(2,26(31)29-17-20-5-6-20)16-22-8-9-23(18-28-22)34-19-21-7-10-25-24(15-21)30(12-14-33-25)11-4-13-32-3/h7,10,15,20,22-23,28H,4-6,8-9,11-14,16-19H2,1-3H3,(H,29,31)/t22-,23+/m0/s1
• InChIKey: WAZFDSOGBYKYAE-XZOQPEGZSA-N
• XLogP: 3.50
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide (CID 23628181) is N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide is COCCCN1CCOc2ccc(CO[C@@H]3CC[C@@H](CC(C)(C)C(=O)NCC4CC4)NC3)cc21.

What is the InChIKey of N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide?

The InChIKey is WAZFDSOGBYKYAE-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-27(2,26(31)29-17-20-5-6-20)16-22-8-9-23(18-28-22)34-19-21-7-10-25-24(15-21)30(12-14-33-25)11-4-13-32-3/h7,10,15,20,22-23,28H,4-6,8-9,11-14,16-19H2,1-3H3,(H,29,31)/t22-,23+/m0/s1.

What are the key properties of N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide?

N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide has a molecular weight of 473.66 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 23628181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).