2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine

C40H42ClN5O — CID 12000913

About 2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine

2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine (PubChem CID 12000913) has the molecular formula C40H42ClN5O and a molecular weight of 644.26 g/mol. Its IUPAC name is 2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
• PubChem CID: 12000913
• Molecular Formula: C40H42ClN5O
• Molecular Weight: 644.26 g/mol
• Exact Mass: 643.31
• IUPAC Name: 2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
• SMILES: NC(N)=NCCC[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)CN1Cc1cccc(-c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C40H42ClN5O/c41-36-19-17-33(18-20-36)35-13-6-10-31(23-35)26-45-27-38(24-29-8-2-1-3-9-29)46(28-37(45)14-7-21-44-40(42)43)39(47)25-30-15-16-32-11-4-5-12-34(32)22-30/h1-6,8-13,15-20,22-23,37-38H,7,14,21,24-28H2,(H4,42,43,44)/t37-,38+/m0/s1
• InChIKey: SDDYMZXDSUBLNT-QPPIDDCLSA-N
• XLogP: 7.08
• TPSA: 87.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.26
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine (CID 12000913) is 2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine is NC(N)=NCCC[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)CN1Cc1cccc(-c2ccc(Cl)cc2)c1.

What is the InChIKey of 2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The InChIKey is SDDYMZXDSUBLNT-QPPIDDCLSA-N. The full InChI is InChI=1S/C40H42ClN5O/c41-36-19-17-33(18-20-36)35-13-6-10-31(23-35)26-45-27-38(24-29-8-2-1-3-9-29)46(28-37(45)14-7-21-44-40(42)43)39(47)25-30-15-16-32-11-4-5-12-34(32)22-30/h1-6,8-13,15-20,22-23,37-38H,7,14,21,24-28H2,(H4,42,43,44)/t37-,38+/m0/s1.

What are the key properties of 2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine has a molecular weight of 644.26 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5R)-5-benzyl-1-[[3-(4-chlorophenyl)phenyl]methyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 12000913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).