ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate

C22H36N4O3 — CID 111347245

IUPACethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCCC(=O)OCC
InChIInChI=1S/C22H36N4O3/c1-4-23-22(24-13-9-12-21(27)29-5-2)25-17-20(26-14-6-7-15-26)18-10-8-11-19(16-18)28-3/h8,10-11,16,20H,4-7,9,12-15,17H2,1-3H3,(H2,23,24,25)
InChIKeyRIWVJMPXDIFZMV-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.73
Rot. Bonds11

About ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate

ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate (PubChem CID 111347245) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate
PubChem CID111347245
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Nameethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCCC(=O)OCC
InChIInChI=1S/C22H36N4O3/c1-4-23-22(24-13-9-12-21(27)29-5-2)25-17-20(26-14-6-7-15-26)18-10-8-11-19(16-18)28-3/h8,10-11,16,20H,4-7,9,12-15,17H2,1-3H3,(H2,23,24,25)
InChIKeyRIWVJMPXDIFZMV-UHFFFAOYSA-N
XLogP2.73
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1,3-diethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110924791
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111347041
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785446
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111346921
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111346933
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111346824
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187745
1-cyclopentyl-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110991711
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111796364
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111766346
methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate
CID 111292071
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111765803

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate (CID 111347245) is ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate is CCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate?
The InChIKey is RIWVJMPXDIFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-4-23-22(24-13-9-12-21(27)29-5-2)25-17-20(26-14-6-7-15-26)18-10-8-11-19(16-18)28-3/h8,10-11,16,20H,4-7,9,12-15,17H2,1-3H3,(H2,23,24,25).
What are the key properties of ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate?
ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate has a molecular weight of 404.56 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111347245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).