2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine

C32H43ClN6O — CID 142966122

About 2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine

2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine (PubChem CID 142966122) has the molecular formula C32H43ClN6O and a molecular weight of 563.19 g/mol. Its IUPAC name is 2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
• PubChem CID: 142966122
• Molecular Formula: C32H43ClN6O
• Molecular Weight: 563.19 g/mol
• Exact Mass: 562.32
• IUPAC Name: 2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
• SMILES: CC(C)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CCc2ccc3ccccc3c2)CC1CCCN=C(N)N
• InChI: InChI=1S/C32H43ClN6O/c1-23(2)37-30(21-24-10-13-28(33)14-11-24)31(40)39-19-18-38(22-29(39)8-5-16-36-32(34)35)17-15-25-9-12-26-6-3-4-7-27(26)20-25/h3-4,6-7,9-14,20,23,29-30,37H,5,8,15-19,21-22H2,1-2H3,(H4,34,35,36)/t29?,30-/m1/s1
• InChIKey: VAWHIANSGKEAOG-BDCODIICSA-N
• XLogP: 4.21
• TPSA: 99.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.19
LogP ≤ 5	4.21
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)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine (CID 142966122) is 2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine.

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

The canonical SMILES for 2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine is CC(C)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(CCc2ccc3ccccc3c2)CC1CCCN=C(N)N.

What is the InChIKey of 2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine?

The InChIKey is VAWHIANSGKEAOG-BDCODIICSA-N. The full InChI is InChI=1S/C32H43ClN6O/c1-23(2)37-30(21-24-10-13-28(33)14-11-24)31(40)39-19-18-38(22-29(39)8-5-16-36-32(34)35)17-15-25-9-12-26-6-3-4-7-27(26)20-25/h3-4,6-7,9-14,20,23,29-30,37H,5,8,15-19,21-22H2,1-2H3,(H4,34,35,36)/t29?,30-/m1/s1.

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

2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine has a molecular weight of 563.19 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 142966122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).