2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone

C16H23N3O2 — CID 61004474

IUPAC2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNCC2Cc3ccccc3O2)CC1
InChIInChI=1S/C16H23N3O2/c1-18-6-8-19(9-7-18)16(20)12-17-11-14-10-13-4-2-3-5-15(13)21-14/h2-5,14,17H,6-12H2,1H3
InChIKeyIRMJVQVVUJGWLM-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.35
Rot. Bonds4

About 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone

2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 61004474) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID61004474
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNCC2Cc3ccccc3O2)CC1
InChIInChI=1S/C16H23N3O2/c1-18-6-8-19(9-7-18)16(20)12-17-11-14-10-13-4-2-3-5-15(13)21-14/h2-5,14,17H,6-12H2,1H3
InChIKeyIRMJVQVVUJGWLM-UHFFFAOYSA-N
XLogP0.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethanone
CID 60977167
N-butan-2-yl-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)acetamide
CID 54897709
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
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N-(3-methylbutyl)acetamide
CID 61487190
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]thiomorpholine-4-carboxamide
CID 94115982
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N-methylpropanamide
CID 62325690
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[2-(ethylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 35676181
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
CID 51885405
1-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butan-2-ol
CID 61004261
methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate
CID 154576941

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone (CID 61004474) is 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNCC2Cc3ccccc3O2)CC1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is IRMJVQVVUJGWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18-6-8-19(9-7-18)16(20)12-17-11-14-10-13-4-2-3-5-15(13)21-14/h2-5,14,17H,6-12H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone?
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 289.38 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 61004474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).