N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide

C21H21ClN2O3 — CID 2557248

IUPACN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1oc2ccccc2c1C
InChIInChI=1S/C21H21ClN2O3/c1-3-24(13-19(25)23-12-15-8-10-16(22)11-9-15)21(26)20-14(2)17-6-4-5-7-18(17)27-20/h4-11H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyORQVZPPTWYIECD-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.17
Rot. Bonds6

About N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide

N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 2557248) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
PubChem CID2557248
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC NameN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1oc2ccccc2c1C
InChIInChI=1S/C21H21ClN2O3/c1-3-24(13-19(25)23-12-15-8-10-16(22)11-9-15)21(26)20-14(2)17-6-4-5-7-18(17)27-20/h4-11H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyORQVZPPTWYIECD-UHFFFAOYSA-N
XLogP4.17
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide (CID 2557248) is N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide is CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1oc2ccccc2c1C.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is ORQVZPPTWYIECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-3-24(13-19(25)23-12-15-8-10-16(22)11-9-15)21(26)20-14(2)17-6-4-5-7-18(17)27-20/h4-11H,3,12-13H2,1-2H3,(H,23,25).
What are the key properties of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide?
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2557248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).