methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate

C17H20N2O3 — CID 154576941

IUPACmethyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCC2Cc3ccccc3O2)n1C
InChIInChI=1S/C17H20N2O3/c1-19-13(7-8-15(19)17(20)21-2)10-18-11-14-9-12-5-3-4-6-16(12)22-14/h3-8,14,18H,9-11H2,1-2H3
InChIKeyRRXORYHUKXCBEQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.90
Rot. Bonds5

About methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate

methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate (PubChem CID 154576941) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate
PubChem CID154576941
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCC2Cc3ccccc3O2)n1C
InChIInChI=1S/C17H20N2O3/c1-19-13(7-8-15(19)17(20)21-2)10-18-11-14-9-12-5-3-4-6-16(12)22-14/h3-8,14,18H,9-11H2,1-2H3
InChIKeyRRXORYHUKXCBEQ-UHFFFAOYSA-N
XLogP1.90
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate
CID 104585915
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61004474
N-benzyl-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 19063201
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N,N-dimethylacetamide
CID 54896080
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N-(3-methylbutan-2-yl)acetamide
CID 61489564
1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 54895787
N-butan-2-yl-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)acetamide
CID 54897709
1-(4-chlorocyclohexyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)methanamine
CID 114146466
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N-methylpropanamide
CID 62325690
1-cyclohexyl-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)methanamine
CID 60752409
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924277
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
CID 51885405

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate (CID 154576941) is methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(CNCC2Cc3ccccc3O2)n1C.
What is the InChIKey of methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is RRXORYHUKXCBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-19-13(7-8-15(19)17(20)21-2)10-18-11-14-9-12-5-3-4-6-16(12)22-14/h3-8,14,18H,9-11H2,1-2H3.
What are the key properties of methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate?
methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 154576941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).