methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate

C18H25N3O3 — CID 111602921

IUPACmethyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCC(C)C(=O)OC
InChIInChI=1S/C18H25N3O3/c1-5-19-18(20-10-12(2)17(22)23-4)21-11-16-13(3)14-8-6-7-9-15(14)24-16/h6-9,12H,5,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyFXSWMKYFTCVZBF-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.61
Rot. Bonds6

About methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate

methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate (PubChem CID 111602921) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate
PubChem CID111602921
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namemethyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCC(C)C(=O)OC
InChIInChI=1S/C18H25N3O3/c1-5-19-18(20-10-12(2)17(22)23-4)21-11-16-13(3)14-8-6-7-9-15(14)24-16/h6-9,12H,5,10-11H2,1-4H3,(H2,19,20,21)
InChIKeyFXSWMKYFTCVZBF-UHFFFAOYSA-N
XLogP2.61
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
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

1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111985683
N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111603726
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602576
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111602947
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111603187
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111603667
N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111603446
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603544
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111602489
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111602495
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111603057
3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603661

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate (CID 111602921) is methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate is CCN/C(=N\Cc1oc2ccccc2c1C)NCC(C)C(=O)OC.
What is the InChIKey of methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate?
The InChIKey is FXSWMKYFTCVZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-5-19-18(20-10-12(2)17(22)23-4)21-11-16-13(3)14-8-6-7-9-15(14)24-16/h6-9,12H,5,10-11H2,1-4H3,(H2,19,20,21).
What are the key properties of methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate?
methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate has a molecular weight of 331.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 111602921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).