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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Related Compounds

1-[(2-oxopyrrolidin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide
CID 97519487
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 118740246
N4-(Propan-2-YL)-N5-propyl-1H-imidazole-4,5-dicarboxamide
CID 46264394
(2S,4R)-4-amino-N,N-diethyl-1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 56721956
1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
CID 74231333
N-methyl-2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}acetamide
CID 74248778
4,4-Dimethyl-N-[(5-methyl-1H-imidazol-4-YL)methyl]pentanamide
CID 119067776
(2S)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-piperidin-1-ylpropanamide
CID 164642020
2-[4-(aminomethyl)-5-methyl-1H-imidazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 70079845
5-N-butyl-4-N-propan-2-yl-1H-imidazole-4,5-dicarboxamide
CID 10868781
2,2,2-trifluoro-1-[4-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 91837009
2,2-difluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide
CID 130671592

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).