N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide

C23H25Cl2N3O2 — CID 42829373

About N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide

N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide (PubChem CID 42829373) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
• PubChem CID: 42829373
• Molecular Formula: C23H25Cl2N3O2
• Molecular Weight: 446.38 g/mol
• Exact Mass: 445.13
• IUPAC Name: N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide
• SMILES: CC(C)N(Cc1ccc(Cl)c(Cl)c1)Cc1nc(C(=O)N(C)Cc2ccccc2)co1
• InChI: InChI=1S/C23H25Cl2N3O2/c1-16(2)28(13-18-9-10-19(24)20(25)11-18)14-22-26-21(15-30-22)23(29)27(3)12-17-7-5-4-6-8-17/h4-11,15-16H,12-14H2,1-3H3
• InChIKey: XXIPZMOEBQIBCX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide?

The IUPAC name of N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide (CID 42829373) is N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide is CC(C)N(Cc1ccc(Cl)c(Cl)c1)Cc1nc(C(=O)N(C)Cc2ccccc2)co1.

What is the InChIKey of N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide?

The InChIKey is XXIPZMOEBQIBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c1-16(2)28(13-18-9-10-19(24)20(25)11-18)14-22-26-21(15-30-22)23(29)27(3)12-17-7-5-4-6-8-17/h4-11,15-16H,12-14H2,1-3H3.

What are the key properties of N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide?

N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 446.38 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[(3,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42829373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).