2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid

C19H26N2O4 — CID 129470332

IUPAC2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCOc1ccc2oc(CN3CCC[C@H](N(C)CC(=O)O)CC3)cc2c1
InChIInChI=1S/C19H26N2O4/c1-20(13-19(22)23)15-4-3-8-21(9-7-15)12-17-11-14-10-16(24-2)5-6-18(14)25-17/h5-6,10-11,15H,3-4,7-9,12-13H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyFHWGFLQGPMUYGH-HNNXBMFYSA-N
MW346.43 g/mol
LogP2.81
Rot. Bonds6

About 2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid

2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 129470332) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID129470332
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCOc1ccc2oc(CN3CCC[C@H](N(C)CC(=O)O)CC3)cc2c1
InChIInChI=1S/C19H26N2O4/c1-20(13-19(22)23)15-4-3-8-21(9-7-15)12-17-11-14-10-16(24-2)5-6-18(14)25-17/h5-6,10-11,15H,3-4,7-9,12-13H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyFHWGFLQGPMUYGH-HNNXBMFYSA-N
XLogP2.81
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043403
1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125323
3-(5-methoxy-1-benzofuran-2-yl)propanoic acid
CID 28909756
2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043450
2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043322
2-[(1-ethylazepan-4-yl)-methylamino]acetic acid
CID 65077241
2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043538
2-[methyl-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122042974
2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043452
2-[methyl-[1-[[5-(4-methylphenyl)furan-2-yl]methyl]piperidin-4-yl]amino]acetic acid
CID 122042886
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043148
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid (CID 129470332) is 2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid is COc1ccc2oc(CN3CCC[C@H](N(C)CC(=O)O)CC3)cc2c1.
What is the InChIKey of 2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is FHWGFLQGPMUYGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-20(13-19(22)23)15-4-3-8-21(9-7-15)12-17-11-14-10-16(24-2)5-6-18(14)25-17/h5-6,10-11,15H,3-4,7-9,12-13H2,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid?
2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 346.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 129470332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).