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

C11H18N4O — CID 50956336

IUPAC2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCc1[nH]cnc1CN1CCC(=O)NCC1C
InChIInChI=1S/C11H18N4O/c1-8-5-12-11(16)3-4-15(8)6-10-9(2)13-7-14-10/h7-8H,3-6H2,1-2H3,(H,12,16)(H,13,14)
InChIKeyUCXXJTUEZATPLN-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.43
Rot. Bonds2

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

2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one (PubChem CID 50956336) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one
PubChem CID50956336
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one
SMILESCc1[nH]cnc1CN1CCC(=O)NCC1C
InChIInChI=1S/C11H18N4O/c1-8-5-12-11(16)3-4-15(8)6-10-9(2)13-7-14-10/h7-8H,3-6H2,1-2H3,(H,12,16)(H,13,14)
InChIKeyUCXXJTUEZATPLN-UHFFFAOYSA-N
XLogP0.43
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one (CID 50956336) is 2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one is Cc1[nH]cnc1CN1CCC(=O)NCC1C.
What is the InChIKey of 2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is UCXXJTUEZATPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-8-5-12-11(16)3-4-15(8)6-10-9(2)13-7-14-10/h7-8H,3-6H2,1-2H3,(H,12,16)(H,13,14).
What are the key properties of 2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one?
2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 222.29 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 50956336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).