morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate

C28H36ClN5O3 — CID 67403434

About morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate

morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate (PubChem CID 67403434) has the molecular formula C28H36ClN5O3 and a molecular weight of 526.08 g/mol. Its IUPAC name is morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

• Compound Name: morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate
• PubChem CID: 67403434
• Molecular Formula: C28H36ClN5O3
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.25
• IUPAC Name: morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate
• SMILES: CC(C)[C@H](c1nc(-c2cccc(Cl)c2)cn1Cc1ccccc1)N(CCCN)C(=O)ON1CCOCC1
• InChI: InChI=1S/C28H36ClN5O3/c1-21(2)26(34(13-7-12-30)28(35)37-33-14-16-36-17-15-33)27-31-25(23-10-6-11-24(29)18-23)20-32(27)19-22-8-4-3-5-9-22/h3-6,8-11,18,20-21,26H,7,12-17,19,30H2,1-2H3/t26-/m1/s1
• InChIKey: XOZQGCXEHPLRMD-AREMUKBSSA-N
• XLogP: 4.98
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate?

The IUPAC name of morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate (CID 67403434) is morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate.

What is the SMILES notation for morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate?

The canonical SMILES for morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate is CC(C)[C@H](c1nc(-c2cccc(Cl)c2)cn1Cc1ccccc1)N(CCCN)C(=O)ON1CCOCC1.

What is the InChIKey of morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate?

The InChIKey is XOZQGCXEHPLRMD-AREMUKBSSA-N. The full InChI is InChI=1S/C28H36ClN5O3/c1-21(2)26(34(13-7-12-30)28(35)37-33-14-16-36-17-15-33)27-31-25(23-10-6-11-24(29)18-23)20-32(27)19-22-8-4-3-5-9-22/h3-6,8-11,18,20-21,26H,7,12-17,19,30H2,1-2H3/t26-/m1/s1.

What are the key properties of morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate?

morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 526.08 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for morpholin-4-yl N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-chlorophenyl)imidazol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 67403434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).