N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide

C23H25N3O3 — CID 54580798

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCCC[C@H](NC(=O)c1oc2ccc(OCC)cc2c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H25N3O3/c1-4-8-19(22-24-17-9-6-7-10-18(17)25-22)26-23(27)21-14(3)16-13-15(28-5-2)11-12-20(16)29-21/h6-7,9-13,19H,4-5,8H2,1-3H3,(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyZIDHZBQDIGCORW-IBGZPJMESA-N
MW391.47 g/mol
LogP5.29
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 54580798) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
PubChem CID54580798
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCCC[C@H](NC(=O)c1oc2ccc(OCC)cc2c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H25N3O3/c1-4-8-19(22-24-17-9-6-7-10-18(17)25-22)26-23(27)21-14(3)16-13-15(28-5-2)11-12-20(16)29-21/h6-7,9-13,19H,4-5,8H2,1-3H3,(H,24,25)(H,26,27)/t19-/m0/s1
InChIKeyZIDHZBQDIGCORW-IBGZPJMESA-N
XLogP5.29
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide (CID 54580798) is N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide is CCC[C@H](NC(=O)c1oc2ccc(OCC)cc2c1C)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is ZIDHZBQDIGCORW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O3/c1-4-8-19(22-24-17-9-6-7-10-18(17)25-22)26-23(27)21-14(3)16-13-15(28-5-2)11-12-20(16)29-21/h6-7,9-13,19H,4-5,8H2,1-3H3,(H,24,25)(H,26,27)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)butyl]-5-ethoxy-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 54580798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).