N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide

C28H26ClN9O3 — CID 170057215

About N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide

N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide (PubChem CID 170057215) has the molecular formula C28H26ClN9O3 and a molecular weight of 572.03 g/mol. Its IUPAC name is N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide
• PubChem CID: 170057215
• Molecular Formula: C28H26ClN9O3
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.18
• IUPAC Name: N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide
• SMILES: C/N=C/c1ccc(NC(=O)C(Cc2ccccc2)N2CC(=O)N(c3cc(Cl)ccc3-n3cnnn3)CC2=O)cc1N
• InChI: InChI=1S/C28H26ClN9O3/c1-31-14-19-7-9-21(13-22(19)30)33-28(41)25(11-18-5-3-2-4-6-18)37-16-26(39)36(15-27(37)40)24-12-20(29)8-10-23(24)38-17-32-34-35-38/h2-10,12-14,17,25H,11,15-16,30H2,1H3,(H,33,41)/b31-14+
• InChIKey: HRAKXDIOSSGCES-XAZZYMPDSA-N
• XLogP: 2.37
• TPSA: 151.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.03
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide?

The IUPAC name of N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide (CID 170057215) is N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide?

The canonical SMILES for N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide is C/N=C/c1ccc(NC(=O)C(Cc2ccccc2)N2CC(=O)N(c3cc(Cl)ccc3-n3cnnn3)CC2=O)cc1N.

What is the InChIKey of N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide?

The InChIKey is HRAKXDIOSSGCES-XAZZYMPDSA-N. The full InChI is InChI=1S/C28H26ClN9O3/c1-31-14-19-7-9-21(13-22(19)30)33-28(41)25(11-18-5-3-2-4-6-18)37-16-26(39)36(15-27(37)40)24-12-20(29)8-10-23(24)38-17-32-34-35-38/h2-10,12-14,17,25H,11,15-16,30H2,1H3,(H,33,41)/b31-14+.

What are the key properties of N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide?

N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide has a molecular weight of 572.03 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-4-(methyliminomethyl)phenyl]-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide is sourced from PubChem (CID 170057215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).