2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide

C23H27N3O3 — CID 86207401

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide
SMILESCC(C)C(NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2n1C
InChIInChI=1S/C23H27N3O3/c1-15(2)22(23-24-17-7-4-5-8-18(17)26(23)3)25-21(27)14-16-9-10-19-20(13-16)29-12-6-11-28-19/h4-5,7-10,13,15,22H,6,11-12,14H2,1-3H3,(H,25,27)
InChIKeyMAIGSZKEUCTXLN-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.79
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide (PubChem CID 86207401) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide
PubChem CID86207401
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide
SMILESCC(C)C(NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2n1C
InChIInChI=1S/C23H27N3O3/c1-15(2)22(23-24-17-7-4-5-8-18(17)26(23)3)25-21(27)14-16-9-10-19-20(13-16)29-12-6-11-28-19/h4-5,7-10,13,15,22H,6,11-12,14H2,1-3H3,(H,25,27)
InChIKeyMAIGSZKEUCTXLN-UHFFFAOYSA-N
XLogP3.79
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide
CID 124848157
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 71827898
2-(2-methoxyphenyl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide
CID 91823296
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]acetamide
CID 75490204
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 751118
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 4082682
3-indol-1-yl-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]propanamide
CID 91639142
2-(2,3-dihydro-1-benzofuran-6-yl)-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]acetamide
CID 91821679
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea
CID 121239940
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 86207137
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide (CID 86207401) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide is CC(C)C(NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2n1C.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide?
The InChIKey is MAIGSZKEUCTXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15(2)22(23-24-17-7-4-5-8-18(17)26(23)3)25-21(27)14-16-9-10-19-20(13-16)29-12-6-11-28-19/h4-5,7-10,13,15,22H,6,11-12,14H2,1-3H3,(H,25,27).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide has a molecular weight of 393.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide is sourced from PubChem (CID 86207401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).