phenyl 4-phenyl-1,4-diazepane-1-carboxylate

C18H20N2O2 — CID 110873802

IUPACphenyl 4-phenyl-1,4-diazepane-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C18H20N2O2/c21-18(22-17-10-5-2-6-11-17)20-13-7-12-19(14-15-20)16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2
InChIKeyGMOYHQXZWOFOTM-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.40
Rot. Bonds2

About phenyl 4-phenyl-1,4-diazepane-1-carboxylate

phenyl 4-phenyl-1,4-diazepane-1-carboxylate (PubChem CID 110873802) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is phenyl 4-phenyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-phenyl-1,4-diazepane-1-carboxylate
PubChem CID110873802
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Namephenyl 4-phenyl-1,4-diazepane-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C18H20N2O2/c21-18(22-17-10-5-2-6-11-17)20-13-7-12-19(14-15-20)16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2
InChIKeyGMOYHQXZWOFOTM-UHFFFAOYSA-N
XLogP3.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
phenyl 4-(cyclobutanecarbonyl)-1,4-diazepane-1-carboxylate
CID 110799294
phenyl 4-(2-fluorophenyl)piperazine-1-carboxylate
CID 3414404
phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252389
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
phenyl 4-cyclopentylpiperazine-1-carboxylate
CID 60745355
(2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate
CID 59825532
phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295
phenyl 4-sulfamoylpiperazine-1-carboxylate
CID 61132871

Frequently Asked Questions

What is the IUPAC name of phenyl 4-phenyl-1,4-diazepane-1-carboxylate?
The IUPAC name of phenyl 4-phenyl-1,4-diazepane-1-carboxylate (CID 110873802) is phenyl 4-phenyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for phenyl 4-phenyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for phenyl 4-phenyl-1,4-diazepane-1-carboxylate is O=C(Oc1ccccc1)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of phenyl 4-phenyl-1,4-diazepane-1-carboxylate?
The InChIKey is GMOYHQXZWOFOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-18(22-17-10-5-2-6-11-17)20-13-7-12-19(14-15-20)16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2.
What are the key properties of phenyl 4-phenyl-1,4-diazepane-1-carboxylate?
phenyl 4-phenyl-1,4-diazepane-1-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-phenyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110873802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).