ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate

C20H30N4O3 — CID 111413866

IUPACethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCCC(=O)OCC
InChIInChI=1S/C20H30N4O3/c1-3-21-20(22-13-5-8-19(26)27-4-2)23-15-16-9-11-17(12-10-16)24-14-6-7-18(24)25/h9-12H,3-8,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyCUKFGPVAJXZZFX-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.21
Rot. Bonds9

About ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate

ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate (PubChem CID 111413866) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate
PubChem CID111413866
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Nameethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCCC(=O)OCC
InChIInChI=1S/C20H30N4O3/c1-3-21-20(22-13-5-8-19(26)27-4-2)23-15-16-9-11-17(12-10-16)24-14-6-7-18(24)25/h9-12H,3-8,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyCUKFGPVAJXZZFX-UHFFFAOYSA-N
XLogP2.21
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111222025
ethyl 4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]butanoate
CID 37259431
1-ethyl-3-(5-methoxypentyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414255
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412887
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198560
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111560268
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413624
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111391842
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
1-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415849

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate (CID 111413866) is ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate?
The InChIKey is CUKFGPVAJXZZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-3-21-20(22-13-5-8-19(26)27-4-2)23-15-16-9-11-17(12-10-16)24-14-6-7-18(24)25/h9-12H,3-8,13-15H2,1-2H3,(H2,21,22,23).
What are the key properties of ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate?
ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate has a molecular weight of 374.49 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111413866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).