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

C24H29N3O3 — CID 124848157

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide
SMILESCC(C)C[C@@H](NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2n1C
InChIInChI=1S/C24H29N3O3/c1-16(2)13-19(24-26-18-7-4-5-8-20(18)27(24)3)25-23(28)15-17-9-10-21-22(14-17)30-12-6-11-29-21/h4-5,7-10,14,16,19H,6,11-13,15H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyMGXOAOGOLMGQNV-LJQANCHMSA-N
MW407.51 g/mol
LogP4.18
Rot. Bonds6

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide (PubChem CID 124848157) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide
PubChem CID124848157
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide
SMILESCC(C)C[C@@H](NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2n1C
InChIInChI=1S/C24H29N3O3/c1-16(2)13-19(24-26-18-7-4-5-8-20(18)27(24)3)25-23(28)15-17-9-10-21-22(14-17)30-12-6-11-29-21/h4-5,7-10,14,16,19H,6,11-13,15H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyMGXOAOGOLMGQNV-LJQANCHMSA-N
XLogP4.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.18
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-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide
CID 86207401
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-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 71827898
N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-4-phenyloxane-4-carboxamide
CID 91640712
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea
CID 121239940
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 91821578
4-(4-methoxyphenyl)-N-[(1S)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]oxane-4-carboxamide
CID 91637801
2-(2,3-dihydro-1-benzofuran-6-yl)-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]acetamide
CID 91821679
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 751118
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-2-phenylacetamide
CID 4082682
N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 124851250
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide (CID 124848157) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide is CC(C)C[C@@H](NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2n1C.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide?
The InChIKey is MGXOAOGOLMGQNV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-16(2)13-19(24-26-18-7-4-5-8-20(18)27(24)3)25-23(28)15-17-9-10-21-22(14-17)30-12-6-11-29-21/h4-5,7-10,14,16,19H,6,11-13,15H2,1-3H3,(H,25,28)/t19-/m1/s1.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide has a molecular weight of 407.51 g/mol, XLogP of 4.18, 6 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-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide is sourced from PubChem (CID 124848157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).