1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

C12H20N4O — CID 50978229

IUPAC1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
SMILESCCn1ccnc1CN1CCC(=O)NCC1C
InChIInChI=1S/C12H20N4O/c1-3-15-7-5-13-11(15)9-16-6-4-12(17)14-8-10(16)2/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,14,17)
InChIKeyUVZQTGSZRWHAEX-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.61
Rot. Bonds3

About 1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one

1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one (PubChem CID 50978229) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
PubChem CID50978229
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one
SMILESCCn1ccnc1CN1CCC(=O)NCC1C
InChIInChI=1S/C12H20N4O/c1-3-15-7-5-13-11(15)9-16-6-4-12(17)14-8-10(16)2/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,14,17)
InChIKeyUVZQTGSZRWHAEX-UHFFFAOYSA-N
XLogP0.61
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44306463
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CID 45585497
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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one (CID 50978229) is 1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one is CCn1ccnc1CN1CCC(=O)NCC1C.
What is the InChIKey of 1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one?
The InChIKey is UVZQTGSZRWHAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-3-15-7-5-13-11(15)9-16-6-4-12(17)14-8-10(16)2/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,14,17).
What are the key properties of 1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one?
1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one has a molecular weight of 236.32 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 50978229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).