ethenyl 4-benzyl-1,4-diazepane-1-carboxylate

C15H20N2O2 — CID 170423164

IUPACethenyl 4-benzyl-1,4-diazepane-1-carboxylate
SMILESC=COC(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H20N2O2/c1-2-19-15(18)17-10-6-9-16(11-12-17)13-14-7-4-3-5-8-14/h2-5,7-8H,1,6,9-13H2
InChIKeyMHCKLONCXQXTTN-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.47
Rot. Bonds3

About ethenyl 4-benzyl-1,4-diazepane-1-carboxylate

ethenyl 4-benzyl-1,4-diazepane-1-carboxylate (PubChem CID 170423164) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is ethenyl 4-benzyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethenyl 4-benzyl-1,4-diazepane-1-carboxylate
PubChem CID170423164
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nameethenyl 4-benzyl-1,4-diazepane-1-carboxylate
SMILESC=COC(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H20N2O2/c1-2-19-15(18)17-10-6-9-16(11-12-17)13-14-7-4-3-5-8-14/h2-5,7-8H,1,6,9-13H2
InChIKeyMHCKLONCXQXTTN-UHFFFAOYSA-N
XLogP2.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate
CID 3454989
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
[4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate
CID 71599464
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 119399365
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119399364

Frequently Asked Questions

What is the IUPAC name of ethenyl 4-benzyl-1,4-diazepane-1-carboxylate?
The IUPAC name of ethenyl 4-benzyl-1,4-diazepane-1-carboxylate (CID 170423164) is ethenyl 4-benzyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethenyl 4-benzyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethenyl 4-benzyl-1,4-diazepane-1-carboxylate is C=COC(=O)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of ethenyl 4-benzyl-1,4-diazepane-1-carboxylate?
The InChIKey is MHCKLONCXQXTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-19-15(18)17-10-6-9-16(11-12-17)13-14-7-4-3-5-8-14/h2-5,7-8H,1,6,9-13H2.
What are the key properties of ethenyl 4-benzyl-1,4-diazepane-1-carboxylate?
ethenyl 4-benzyl-1,4-diazepane-1-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-benzyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 170423164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).