N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide

C30H35ClN2O3 — CID 133219704

About N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133219704) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133219704
• Molecular Formula: C30H35ClN2O3
• Molecular Weight: 507.07 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1
• InChI: InChI=1S/C30H35ClN2O3/c1-5-23(4)32-30(35)28(18-24-10-7-6-8-11-24)33(19-25-12-9-13-26(31)17-25)29(34)20-36-27-15-21(2)14-22(3)16-27/h6-17,23,28H,5,18-20H2,1-4H3,(H,32,35)
• InChIKey: YCJWLTGPRUHVEC-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.07
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133219704) is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)cc(C)c1.

What is the InChIKey of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?

The InChIKey is YCJWLTGPRUHVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-5-23(4)32-30(35)28(18-24-10-7-6-8-11-24)33(19-25-12-9-13-26(31)17-25)29(34)20-36-27-15-21(2)14-22(3)16-27/h6-17,23,28H,5,18-20H2,1-4H3,(H,32,35).

What are the key properties of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 507.07 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133219704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).