ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate

C18H27N3O3 — CID 111949369

IUPACethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCCC(=O)OCC
InChIInChI=1S/C18H27N3O3/c1-3-19-18(20-11-7-10-17(22)23-4-2)21-13-15-12-14-8-5-6-9-16(14)24-15/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyZYZBNURFZKMIGM-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.89
Rot. Bonds8

About ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate

ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate (PubChem CID 111949369) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate
PubChem CID111949369
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nameethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCCC(=O)OCC
InChIInChI=1S/C18H27N3O3/c1-3-19-18(20-11-7-10-17(22)23-4-2)21-13-15-12-14-8-5-6-9-16(14)24-15/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyZYZBNURFZKMIGM-UHFFFAOYSA-N
XLogP1.89
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.89
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

tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886479
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246599
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895315
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111950221
N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111949107
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111950561
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111950515
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111949200
2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111948831
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667326
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111950009
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate (CID 111949369) is ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate is CCN/C(=N\CC1Cc2ccccc2O1)NCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate?
The InChIKey is ZYZBNURFZKMIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-19-18(20-11-7-10-17(22)23-4-2)21-13-15-12-14-8-5-6-9-16(14)24-15/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H2,19,20,21).
What are the key properties of ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate?
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate has a molecular weight of 333.43 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate is sourced from PubChem (CID 111949369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).