N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide

C25H38BN3O4 — CID 90214897

About N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide

N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide (PubChem CID 90214897) has the molecular formula C25H38BN3O4 and a molecular weight of 455.41 g/mol. Its IUPAC name is N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide
• PubChem CID: 90214897
• Molecular Formula: C25H38BN3O4
• Molecular Weight: 455.41 g/mol
• Exact Mass: 455.30
• IUPAC Name: N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide
• SMILES: C=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NCCN3CCOCC3)CC1)C2
• InChI: InChI=1S/C25H38BN3O4/c1-18(2)22-5-3-4-20-17-23(26(31)33-25(20)22)28-24(30)16-19-6-8-21(9-7-19)27-10-11-29-12-14-32-15-13-29/h3-5,19,21,23,27,31H,1,6-17H2,2H3,(H,28,30)/t19?,21?,23-/m0/s1
• InChIKey: XEAIYLGJWYNFCW-IRSIHTCSSA-N
• XLogP: 2.03
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.41
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide?

The IUPAC name of N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide (CID 90214897) is N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide.

What is the SMILES notation for N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide?

The canonical SMILES for N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide is C=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CC1CCC(NCCN3CCOCC3)CC1)C2.

What is the InChIKey of N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide?

The InChIKey is XEAIYLGJWYNFCW-IRSIHTCSSA-N. The full InChI is InChI=1S/C25H38BN3O4/c1-18(2)22-5-3-4-20-17-23(26(31)33-25(20)22)28-24(30)16-19-6-8-21(9-7-19)27-10-11-29-12-14-32-15-13-29/h3-5,19,21,23,27,31H,1,6-17H2,2H3,(H,28,30)/t19?,21?,23-/m0/s1.

What are the key properties of N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide?

N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide has a molecular weight of 455.41 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide is sourced from PubChem (CID 90214897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).