2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone

C13H22N4O2 — CID 77086886

IUPAC2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(Cc2cncn2C)CC1
InChIInChI=1S/C13H22N4O2/c1-15-11-14-8-12(15)9-16-4-3-5-17(7-6-16)13(18)10-19-2/h8,11H,3-7,9-10H2,1-2H3
InChIKeyATJHTKPZCOJVII-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.10
Rot. Bonds4

About 2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone

2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 77086886) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID77086886
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(Cc2cncn2C)CC1
InChIInChI=1S/C13H22N4O2/c1-15-11-14-8-12(15)9-16-4-3-5-17(7-6-16)13(18)10-19-2/h8,11H,3-7,9-10H2,1-2H3
InChIKeyATJHTKPZCOJVII-UHFFFAOYSA-N
XLogP0.10
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 77086886) is 2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is COCC(=O)N1CCCN(Cc2cncn2C)CC1.
What is the InChIKey of 2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ATJHTKPZCOJVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-15-11-14-8-12(15)9-16-4-3-5-17(7-6-16)13(18)10-19-2/h8,11H,3-7,9-10H2,1-2H3.
What are the key properties of 2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone?
2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 266.34 g/mol, XLogP of 0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 77086886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).