2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide

C23H30N4O3 — CID 111381869

IUPAC2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCC(=O)Nc1ccccc1
InChIInChI=1S/C23H30N4O3/c1-4-24-23(26-15-22(28)27-19-9-7-6-8-10-19)25-14-18-13-21-17(11-16(3)30-21)12-20(18)29-5-2/h6-10,12-13,16H,4-5,11,14-15H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyZNYIFPGMPBNMLR-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.10
Rot. Bonds8

About 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide

2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide (PubChem CID 111381869) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide
PubChem CID111381869
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCC(=O)Nc1ccccc1
InChIInChI=1S/C23H30N4O3/c1-4-24-23(26-15-22(28)27-19-9-7-6-8-10-19)25-14-18-13-21-17(11-16(3)30-21)12-20(18)29-5-2/h6-10,12-13,16H,4-5,11,14-15H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyZNYIFPGMPBNMLR-UHFFFAOYSA-N
XLogP3.10
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111381650
2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545965
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111881186
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937487
ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327178
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111381848
1-[3-(dimethylamino)propyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111381989
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973868
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111965133
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663503
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111382046
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111839498

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide (CID 111381869) is 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide is CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide?
The InChIKey is ZNYIFPGMPBNMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-4-24-23(26-15-22(28)27-19-9-7-6-8-10-19)25-14-18-13-21-17(11-16(3)30-21)12-20(18)29-5-2/h6-10,12-13,16H,4-5,11,14-15H2,1-3H3,(H,27,28)(H2,24,25,26).
What are the key properties of 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide?
2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide has a molecular weight of 410.52 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 111381869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).