phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate

C18H24N2O4 — CID 126841696

IUPACphenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)C=C(C)CN1CCCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C18H24N2O4/c1-15(13-17(21)23-2)14-19-9-6-10-20(12-11-19)18(22)24-16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12,14H2,1-2H3
InChIKeyFMDASMJRKXOIKQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.31
Rot. Bonds4

About phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate

phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate (PubChem CID 126841696) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate
PubChem CID126841696
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namephenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)C=C(C)CN1CCCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C18H24N2O4/c1-15(13-17(21)23-2)14-19-9-6-10-20(12-11-19)18(22)24-16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12,14H2,1-2H3
InChIKeyFMDASMJRKXOIKQ-UHFFFAOYSA-N
XLogP2.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252389
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
phenyl 4-[2-(4-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366380
phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366545
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
phenyl 4-(4-aminobutyl)piperazine-1-carboxylate
CID 43252406
phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
CID 110799294
phenyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252432
[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
phenyl 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carboxylate
CID 110658683

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate (CID 126841696) is phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate is COC(=O)C=C(C)CN1CCCN(C(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate?
The InChIKey is FMDASMJRKXOIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-15(13-17(21)23-2)14-19-9-6-10-20(12-11-19)18(22)24-16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12,14H2,1-2H3.
What are the key properties of phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate?
phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(4-methoxy-2-methyl-4-oxobut-2-enyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 126841696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).