2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid

C18H18N2O4 — CID 22034284

IUPAC2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid
SMILESNCc1cccc(C(=O)N(CC(=O)O)c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C18H18N2O4/c19-10-12-2-1-3-14(8-12)18(23)20(11-17(21)22)15-4-5-16-13(9-15)6-7-24-16/h1-5,8-9H,6-7,10-11,19H2,(H,21,22)
InChIKeyKMYYTKSORCXCNH-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.81
Rot. Bonds5

About 2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid

2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid (PubChem CID 22034284) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid
PubChem CID22034284
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid
SMILESNCc1cccc(C(=O)N(CC(=O)O)c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C18H18N2O4/c19-10-12-2-1-3-14(8-12)18(23)20(11-17(21)22)15-4-5-16-13(9-15)6-7-24-16/h1-5,8-9H,6-7,10-11,19H2,(H,21,22)
InChIKeyKMYYTKSORCXCNH-UHFFFAOYSA-N
XLogP1.81
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;1-oxo-2,3-dihydroindene-5-carboxamide
CID 70091148
2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
CID 22382572
2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride
CID 22034308
3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid
CID 116927154
[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methanamine
CID 54910506
1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride
CID 69369169
2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 69352264
1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-[3-(aminomethyl)-N-benzoylanilino]acetic acid
CID 70089119
3-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylbenzamide
CID 115160758
N-(4-aminophenyl)-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 63233821
2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid
CID 22034242
2-[2,3-dihydro-1-benzofuran-5-carbonyl(propyl)amino]acetic acid
CID 61013012

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid?
The IUPAC name of 2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid (CID 22034284) is 2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid?
The canonical SMILES for 2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid is NCc1cccc(C(=O)N(CC(=O)O)c2ccc3c(c2)CCO3)c1.
What is the InChIKey of 2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid?
The InChIKey is KMYYTKSORCXCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c19-10-12-2-1-3-14(8-12)18(23)20(11-17(21)22)15-4-5-16-13(9-15)6-7-24-16/h1-5,8-9H,6-7,10-11,19H2,(H,21,22).
What are the key properties of 2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid?
2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid has a molecular weight of 326.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid is sourced from PubChem (CID 22034284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).