N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide

C18H23N3O2 — CID 138026432

IUPACN-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCn1cc(C(NC(=O)c2cccc3c2OCC3)C(C)(C)C)cn1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)16(13-10-19-21(4)11-13)20-17(22)14-7-5-6-12-8-9-23-15(12)14/h5-7,10-11,16H,8-9H2,1-4H3,(H,20,22)
InChIKeyVMDKOTYYANSOBK-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.87
Rot. Bonds3

About N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide

N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 138026432) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID138026432
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCn1cc(C(NC(=O)c2cccc3c2OCC3)C(C)(C)C)cn1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)16(13-10-19-21(4)11-13)20-17(22)14-7-5-6-12-8-9-23-15(12)14/h5-7,10-11,16H,8-9H2,1-4H3,(H,20,22)
InChIKeyVMDKOTYYANSOBK-UHFFFAOYSA-N
XLogP2.87
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 138026432) is N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide is Cn1cc(C(NC(=O)c2cccc3c2OCC3)C(C)(C)C)cn1.
What is the InChIKey of N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is VMDKOTYYANSOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)16(13-10-19-21(4)11-13)20-17(22)14-7-5-6-12-8-9-23-15(12)14/h5-7,10-11,16H,8-9H2,1-4H3,(H,20,22).
What are the key properties of N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 138026432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).