2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

C16H20N2O3 — CID 80703690

IUPAC2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2coc3ccccc23)CC1
InChIInChI=1S/C16H20N2O3/c19-16(20)11-18-7-3-6-17(8-9-18)10-13-12-21-15-5-2-1-4-14(13)15/h1-2,4-5,12H,3,6-11H2,(H,19,20)
InChIKeyBLXODULEMFRWAG-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 80703690) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID80703690
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2coc3ccccc23)CC1
InChIInChI=1S/C16H20N2O3/c19-16(20)11-18-7-3-6-17(8-9-18)10-13-12-21-15-5-2-1-4-14(13)15/h1-2,4-5,12H,3,6-11H2,(H,19,20)
InChIKeyBLXODULEMFRWAG-UHFFFAOYSA-N
XLogP2.03
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzofuran-3-ylmethyl)pyrrolidine
CID 67148297
2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 80702676
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
1-(1-benzofuran-3-ylmethyl)piperidine-2-carboxylic acid
CID 80702544
3-(piperidin-1-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174366
2-[1-(1-benzofuran-3-ylmethyl)piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 146144711
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone
CID 63623178
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65062127

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid (CID 80703690) is 2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(Cc2coc3ccccc23)CC1.
What is the InChIKey of 2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is BLXODULEMFRWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-16(20)11-18-7-3-6-17(8-9-18)10-13-12-21-15-5-2-1-4-14(13)15/h1-2,4-5,12H,3,6-11H2,(H,19,20).
What are the key properties of 2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 80703690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).