2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide

C25H21N3O2 — CID 93234966

IUPAC2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)Cc1coc2ccc3ccccc3c12)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C25H21N3O2/c1-17(18-6-9-21(10-7-18)28-13-12-26-16-28)27-24(29)14-20-15-30-23-11-8-19-4-2-3-5-22(19)25(20)23/h2-13,15-17H,14H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyQMHSOGCMFCSKHQ-KRWDZBQOSA-N
MW395.46 g/mol
LogP5.19
Rot. Bonds5

About 2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide

2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide (PubChem CID 93234966) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
PubChem CID93234966
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)Cc1coc2ccc3ccccc3c12)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C25H21N3O2/c1-17(18-6-9-21(10-7-18)28-13-12-26-16-28)27-24(29)14-20-15-30-23-11-8-19-4-2-3-5-22(19)25(20)23/h2-13,15-17H,14H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeyQMHSOGCMFCSKHQ-KRWDZBQOSA-N
XLogP5.19
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-naphthalen-2-ylacetamide
CID 43003584
2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 8700530
2-benzo[e][1]benzofuran-1-yl-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 18112615
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9115423
2-benzo[e][1]benzofuran-1-yl-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]acetamide
CID 47060897
3-(2-hydroxyphenyl)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 27812010
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 2417416
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
3-(furan-2-yl)-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 35799098
(E)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-3-naphthalen-1-ylprop-2-enamide
CID 24688119
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
2-benzo[e][1]benzofuran-1-yl-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 86906340

Frequently Asked Questions

What is the IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide (CID 93234966) is 2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide is C[C@H](NC(=O)Cc1coc2ccc3ccccc3c12)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
The InChIKey is QMHSOGCMFCSKHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-17(18-6-9-21(10-7-18)28-13-12-26-16-28)27-24(29)14-20-15-30-23-11-8-19-4-2-3-5-22(19)25(20)23/h2-13,15-17H,14H2,1H3,(H,27,29)/t17-/m0/s1.
What are the key properties of 2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide?
2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide has a molecular weight of 395.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 93234966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).