ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate

C19H24N4O2 — CID 3454989

IUPACethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate
SMILESC=COC(=O)N1CCCN(Cc2nccn2Cc2ccccc2)CC1
InChIInChI=1S/C19H24N4O2/c1-2-25-19(24)22-11-6-10-21(13-14-22)16-18-20-9-12-23(18)15-17-7-4-3-5-8-17/h2-5,7-9,12H,1,6,10-11,13-16H2
InChIKeyIHRYJZMBQVHERL-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.72
Rot. Bonds5

About ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate

ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate (PubChem CID 3454989) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate
PubChem CID3454989
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Nameethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate
SMILESC=COC(=O)N1CCCN(Cc2nccn2Cc2ccccc2)CC1
InChIInChI=1S/C19H24N4O2/c1-2-25-19(24)22-11-6-10-21(13-14-22)16-18-20-9-12-23(18)15-17-7-4-3-5-8-17/h2-5,7-9,12H,1,6,10-11,13-16H2
InChIKeyIHRYJZMBQVHERL-UHFFFAOYSA-N
XLogP2.72
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethenyl 4-benzyl-1,4-diazepane-1-carboxylate
CID 170423164
methyl 4-[(1-benzylimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 78900342
[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
CID 3861578
1-[(1-benzylimidazol-2-yl)methyl]piperidin-4-ol
CID 110887635
1-[4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
CID 4665269
tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate
CID 173123884
[1-[(1-benzylimidazol-2-yl)methyl]-3-ethylpiperidin-3-yl]methanol
CID 70756981
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
1-[(1-benzylimidazol-2-yl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 91830071
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
(2R)-1-[4-[(1-benzylimidazol-2-yl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 122591289
(9aR)-2-[(1-benzylimidazol-2-yl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124607255

Frequently Asked Questions

What is the IUPAC name of ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate (CID 3454989) is ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate is C=COC(=O)N1CCCN(Cc2nccn2Cc2ccccc2)CC1.
What is the InChIKey of ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is IHRYJZMBQVHERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-2-25-19(24)22-11-6-10-21(13-14-22)16-18-20-9-12-23(18)15-17-7-4-3-5-8-17/h2-5,7-9,12H,1,6,10-11,13-16H2.
What are the key properties of ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate?
ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 340.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 3454989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).