methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate

C21H24N2O4 — CID 110808860

IUPACmethyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C21H24N2O4/c1-26-21(25)23-13-5-12-22(14-15-23)20(24)16-17-8-10-19(11-9-17)27-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
InChIKeyQYLFRVSSFFMMME-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.32
Rot. Bonds4

About methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate

methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 110808860) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID110808860
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C21H24N2O4/c1-26-21(25)23-13-5-12-22(14-15-23)20(24)16-17-8-10-19(11-9-17)27-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
InChIKeyQYLFRVSSFFMMME-UHFFFAOYSA-N
XLogP3.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-phenoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799885
1-(4-ethylpiperazin-1-yl)-2-(4-phenoxyphenyl)ethanone
CID 110768049
1-[4-[2-(4-phenoxyphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 110800125
methyl 4-[2-(4-methylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808896
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-morpholin-4-yl-2-(4-phenoxyphenyl)ethanone
CID 110768044
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate (CID 110808860) is methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)Cc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is QYLFRVSSFFMMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-26-21(25)23-13-5-12-22(14-15-23)20(24)16-17-8-10-19(11-9-17)27-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3.
What are the key properties of methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate?
methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).