N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C26H25N3O3 — CID 91821578

IUPACN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCCO2)NC(Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H25N3O3/c30-25(17-19-11-12-23-24(16-19)32-14-6-13-31-23)27-22(15-18-7-2-1-3-8-18)26-28-20-9-4-5-10-21(20)29-26/h1-5,7-12,16,22H,6,13-15,17H2,(H,27,30)(H,28,29)
InChIKeyYCSZVVNGSYQPNR-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.37
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 91821578) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID91821578
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCCO2)NC(Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H25N3O3/c30-25(17-19-11-12-23-24(16-19)32-14-6-13-31-23)27-22(15-18-7-2-1-3-8-18)26-28-20-9-4-5-10-21(20)29-26/h1-5,7-12,16,22H,6,13-15,17H2,(H,27,30)(H,28,29)
InChIKeyYCSZVVNGSYQPNR-UHFFFAOYSA-N
XLogP4.37
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 51425632
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 71827898
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2999928
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2121048
(3R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2121050
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
CID 4032786
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-methylsulfanylpropanamide
CID 40633884
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 40633985
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(N-ethylanilino)acetamide
CID 55940334
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 112794844
N-[2-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40633986

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 91821578) is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is O=C(Cc1ccc2c(c1)OCCCO2)NC(Cc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is YCSZVVNGSYQPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c30-25(17-19-11-12-23-24(16-19)32-14-6-13-31-23)27-22(15-18-7-2-1-3-8-18)26-28-20-9-4-5-10-21(20)29-26/h1-5,7-12,16,22H,6,13-15,17H2,(H,27,30)(H,28,29).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 427.50 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 91821578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).