2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

C18H23N3O2 — CID 72909617

IUPAC2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
SMILESCc1ncn(CC(=O)NCC2CCOc3ccccc3C2)c1C
InChIInChI=1S/C18H23N3O2/c1-13-14(2)21(12-20-13)11-18(22)19-10-15-7-8-23-17-6-4-3-5-16(17)9-15/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
InChIKeyIOVQZLUGYLLYSR-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.26
Rot. Bonds4

About 2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide (PubChem CID 72909617) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
PubChem CID72909617
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
SMILESCc1ncn(CC(=O)NCC2CCOc3ccccc3C2)c1C
InChIInChI=1S/C18H23N3O2/c1-13-14(2)21(12-20-13)11-18(22)19-10-15-7-8-23-17-6-4-3-5-16(17)9-15/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
InChIKeyIOVQZLUGYLLYSR-UHFFFAOYSA-N
XLogP2.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide?
The IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide (CID 72909617) is 2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide is Cc1ncn(CC(=O)NCC2CCOc3ccccc3C2)c1C.
What is the InChIKey of 2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide?
The InChIKey is IOVQZLUGYLLYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-14(2)21(12-20-13)11-18(22)19-10-15-7-8-23-17-6-4-3-5-16(17)9-15/h3-6,12,15H,7-11H2,1-2H3,(H,19,22).
What are the key properties of 2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide?
2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide has a molecular weight of 313.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylimidazol-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide is sourced from PubChem (CID 72909617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).