(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate

C14H20N2O3 — CID 82303735

IUPAC(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate
SMILESCCOc1ccc(OC(=O)N2CCCNCC2)cc1
InChIInChI=1S/C14H20N2O3/c1-2-18-12-4-6-13(7-5-12)19-14(17)16-10-3-8-15-9-11-16/h4-7,15H,2-3,8-11H2,1H3
InChIKeyDUEFRTAXXPATLE-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.88
Rot. Bonds3

About (4-ethoxyphenyl) 1,4-diazepane-1-carboxylate

(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate (PubChem CID 82303735) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4-ethoxyphenyl) 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate
PubChem CID82303735
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate
SMILESCCOc1ccc(OC(=O)N2CCCNCC2)cc1
InChIInChI=1S/C14H20N2O3/c1-2-18-12-4-6-13(7-5-12)19-14(17)16-10-3-8-15-9-11-16/h4-7,15H,2-3,8-11H2,1H3
InChIKeyDUEFRTAXXPATLE-UHFFFAOYSA-N
XLogP1.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
(4-butanoylphenyl) 1,4-diazepane-1-carboxylate
CID 123580581
(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303733
(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82296475
(4-ethoxyphenyl) 4-aminopiperidine-1-carboxylate
CID 116819285
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 82087160
(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82302827
1-[2-(4-ethoxyphenoxy)ethyl]-1,4-diazepane
CID 43162465
(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate
CID 116819452
4-(4-ethoxyphenyl)-2-methyl-1-piperazin-1-ylbutan-1-one
CID 83932209
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 1,4-diazepane-1-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 1,4-diazepane-1-carboxylate (CID 82303735) is (4-ethoxyphenyl) 1,4-diazepane-1-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 1,4-diazepane-1-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 1,4-diazepane-1-carboxylate is CCOc1ccc(OC(=O)N2CCCNCC2)cc1.
What is the InChIKey of (4-ethoxyphenyl) 1,4-diazepane-1-carboxylate?
The InChIKey is DUEFRTAXXPATLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-18-12-4-6-13(7-5-12)19-14(17)16-10-3-8-15-9-11-16/h4-7,15H,2-3,8-11H2,1H3.
What are the key properties of (4-ethoxyphenyl) 1,4-diazepane-1-carboxylate?
(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 82303735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).