1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

C21H34N4O3 — CID 110925101

About 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 110925101) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
• PubChem CID: 110925101
• Molecular Formula: C21H34N4O3
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.26
• IUPAC Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C21H34N4O3/c1-3-28-16-6-12-22-21(23-13-11-20(26)25-14-4-5-15-25)24-17-18-7-9-19(27-2)10-8-18/h7-10H,3-6,11-17H2,1-2H3,(H2,22,23,24)
• InChIKey: NQRKAAZJYDPVSA-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
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 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (CID 110925101) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)N1CCCC1.

What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

The InChIKey is NQRKAAZJYDPVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-3-28-16-6-12-22-21(23-13-11-20(26)25-14-4-5-15-25)24-17-18-7-9-19(27-2)10-8-18/h7-10H,3-6,11-17H2,1-2H3,(H2,22,23,24).

What are the key properties of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 390.53 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 110925101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).