N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride

C16H23ClN2O3 — CID 119573972

IUPACN-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC(C)(CN)C2CC2)oc2c1C(=O)CCC2.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-9-13-11(19)4-3-5-12(13)21-14(9)15(20)18-16(2,8-17)10-6-7-10;/h10H,3-8,17H2,1-2H3,(H,18,20);1H
InChIKeyRLXHNOCPQBMJHR-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.39
Rot. Bonds4

About N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride

N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 119573972) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID119573972
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC NameN-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC(C)(CN)C2CC2)oc2c1C(=O)CCC2.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-9-13-11(19)4-3-5-12(13)21-14(9)15(20)18-16(2,8-17)10-6-7-10;/h10H,3-8,17H2,1-2H3,(H,18,20);1H
InChIKeyRLXHNOCPQBMJHR-UHFFFAOYSA-N
XLogP2.39
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride (CID 119573972) is N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride is Cc1c(C(=O)NC(C)(CN)C2CC2)oc2c1C(=O)CCC2.Cl.
What is the InChIKey of N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is RLXHNOCPQBMJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-9-13-11(19)4-3-5-12(13)21-14(9)15(20)18-16(2,8-17)10-6-7-10;/h10H,3-8,17H2,1-2H3,(H,18,20);1H.
What are the key properties of N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride?
N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-cyclopropylpropan-2-yl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 119573972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).