ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate

C16H30N4O3 — CID 111727507

IUPACethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C16H30N4O3/c1-3-23-15(21)5-4-7-18-16(17-2)20-8-6-14(13-20)19-9-11-22-12-10-19/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyKEWYPKMGXRBSJT-UHFFFAOYSA-N
MW326.44 g/mol
LogP0.31
Rot. Bonds6

About ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate

ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate (PubChem CID 111727507) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate
PubChem CID111727507
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Nameethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C16H30N4O3/c1-3-23-15(21)5-4-7-18-16(17-2)20-8-6-14(13-20)19-9-11-22-12-10-19/h14H,3-13H2,1-2H3,(H,17,18)
InChIKeyKEWYPKMGXRBSJT-UHFFFAOYSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.31
H-Bond Donors ≤ 51
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

N-butyl-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726567
N,N-dimethyl-3-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111725756
N-(3-methoxypropyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726310
N'-methyl-N-(4-methylpentyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726361
2,2-dimethyl-N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111726284
N'-methyl-N-[3-(2-methylpropoxy)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726204
N'-methyl-3-morpholin-4-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726744
N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725748
N'-methyl-3-morpholin-4-yl-N-(3-phenoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111726296
N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727912
tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394832
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate (CID 111727507) is ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)N1CCC(N2CCOCC2)C1.
What is the InChIKey of ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate?
The InChIKey is KEWYPKMGXRBSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-3-23-15(21)5-4-7-18-16(17-2)20-8-6-14(13-20)19-9-11-22-12-10-19/h14H,3-13H2,1-2H3,(H,17,18).
What are the key properties of ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate?
ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate has a molecular weight of 326.44 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate is sourced from PubChem (CID 111727507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).