1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine

C25H37N5O2 — CID 111925375

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine (PubChem CID 111925375) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine
• PubChem CID: 111925375
• Molecular Formula: C25H37N5O2
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.29
• IUPAC Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine
• SMILES: C/N=C(\NCCCc1ccc(N(C)C)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
• InChI: InChI=1S/C25H37N5O2/c1-26-25(27-13-6-7-19-8-10-21(11-9-19)29(2)3)28-20-12-14-30(18-20)22-15-23(31-4)17-24(16-22)32-5/h8-11,15-17,20H,6-7,12-14,18H2,1-5H3,(H2,26,27,28)
• InChIKey: SYMPAILSQDCBEE-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine?

The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine (CID 111925375) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine.

What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine?

The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine is C/N=C(\NCCCc1ccc(N(C)C)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.

What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine?

The InChIKey is SYMPAILSQDCBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-26-25(27-13-6-7-19-8-10-21(11-9-19)29(2)3)28-20-12-14-30(18-20)22-15-23(31-4)17-24(16-22)32-5/h8-11,15-17,20H,6-7,12-14,18H2,1-5H3,(H2,26,27,28).

What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine?

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine has a molecular weight of 439.60 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[3-[4-(dimethylamino)phenyl]propyl]-2-methylguanidine is sourced from PubChem (CID 111925375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).