ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate

C17H24N2O4 — CID 110799178

IUPACethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)COc2ccccc2C)CC1
InChIInChI=1S/C17H24N2O4/c1-3-22-17(21)19-10-6-9-18(11-12-19)16(20)13-23-15-8-5-4-7-14(15)2/h4-5,7-8H,3,6,9-13H2,1-2H3
InChIKeyZQOORAWFNVHCFP-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.06
Rot. Bonds4

About ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate

ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 110799178) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID110799178
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)COc2ccccc2C)CC1
InChIInChI=1S/C17H24N2O4/c1-3-22-17(21)19-10-6-9-18(11-12-19)16(20)13-23-15-8-5-4-7-14(15)2/h4-5,7-8H,3,6,9-13H2,1-2H3
InChIKeyZQOORAWFNVHCFP-UHFFFAOYSA-N
XLogP2.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798910
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093
N-butyl-4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxamide
CID 138807084
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
N,N-diethyl-4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 110366149
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
4-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 2050274
2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 2050633

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate (CID 110799178) is ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)COc2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is ZQOORAWFNVHCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-22-17(21)19-10-6-9-18(11-12-19)16(20)13-23-15-8-5-4-7-14(15)2/h4-5,7-8H,3,6,9-13H2,1-2H3.
What are the key properties of ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate?
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).