2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine

C29H36Cl2N6O — CID 143900773

About 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine

2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine (PubChem CID 143900773) has the molecular formula C29H36Cl2N6O and a molecular weight of 555.55 g/mol. Its IUPAC name is 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
• PubChem CID: 143900773
• Molecular Formula: C29H36Cl2N6O
• Molecular Weight: 555.55 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
• SMILES: NC(N)=NCCCC1CN(CCc2ccc3ccccc3c2)CCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H36Cl2N6O/c30-24-10-9-23(26(31)18-24)17-27(32)28(38)37-15-14-36(19-25(37)6-3-12-35-29(33)34)13-11-20-7-8-21-4-1-2-5-22(21)16-20/h1-2,4-5,7-10,16,18,25,27H,3,6,11-15,17,19,32H2,(H4,33,34,35)/t25?,27-/m1/s1
• InChIKey: UPBOVMLAULIPGR-ZCJYOONXSA-N
• XLogP: 3.83
• TPSA: 113.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine (CID 143900773) is 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine is NC(N)=NCCCC1CN(CCc2ccc3ccccc3c2)CCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine?

The InChIKey is UPBOVMLAULIPGR-ZCJYOONXSA-N. The full InChI is InChI=1S/C29H36Cl2N6O/c30-24-10-9-23(26(31)18-24)17-27(32)28(38)37-15-14-36(19-25(37)6-3-12-35-29(33)34)13-11-20-7-8-21-4-1-2-5-22(21)16-20/h1-2,4-5,7-10,16,18,25,27H,3,6,11-15,17,19,32H2,(H4,33,34,35)/t25?,27-/m1/s1.

What are the key properties of 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine?

2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine has a molecular weight of 555.55 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 143900773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).