2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C18H27ClN4O2 — CID 111835163

About 2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111835163) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• PubChem CID: 111835163
• Molecular Formula: C18H27ClN4O2
• Molecular Weight: 366.89 g/mol
• Exact Mass: 366.18
• IUPAC Name: 2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(Cl)cc1OC)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H27ClN4O2/c1-3-20-18(21-9-5-11-23-10-4-6-17(23)24)22-13-14-7-8-15(19)12-16(14)25-2/h7-8,12H,3-6,9-11,13H2,1-2H3,(H2,20,21,22)
• InChIKey: LPWVFCXOSUISLM-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.89
LogP ≤ 5	2.42
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-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The IUPAC name of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111835163) is 2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

What is the SMILES notation for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The canonical SMILES for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(Cl)cc1OC)NCCCN1CCCC1=O.

What is the InChIKey of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

The InChIKey is LPWVFCXOSUISLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c1-3-20-18(21-9-5-11-23-10-4-6-17(23)24)22-13-14-7-8-15(19)12-16(14)25-2/h7-8,12H,3-6,9-11,13H2,1-2H3,(H2,20,21,22).

What are the key properties of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?

2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 366.89 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111835163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).