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

C14H20N2O3 — CID 82303733

IUPAC(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate
SMILESCCOc1ccccc1OC(=O)N1CCCNCC1
InChIInChI=1S/C14H20N2O3/c1-2-18-12-6-3-4-7-13(12)19-14(17)16-10-5-8-15-9-11-16/h3-4,6-7,15H,2,5,8-11H2,1H3
InChIKeyGOFVLSVDDROKJN-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.88
Rot. Bonds3

About (2-ethoxyphenyl) 1,4-diazepane-1-carboxylate

(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate (PubChem CID 82303733) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2-ethoxyphenyl) 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate
PubChem CID82303733
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2-ethoxyphenyl) 1,4-diazepane-1-carboxylate
SMILESCCOc1ccccc1OC(=O)N1CCCNCC1
InChIInChI=1S/C14H20N2O3/c1-2-18-12-6-3-4-7-13(12)19-14(17)16-10-5-8-15-9-11-16/h3-4,6-7,15H,2,5,8-11H2,1H3
InChIKeyGOFVLSVDDROKJN-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

(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303735
1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 119415903
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
2-(2-ethoxyphenyl)-2-piperazin-1-yl-1-pyrrolidin-1-ylethanone
CID 83979107
1-[2-(2-ethoxyphenoxy)ethyl]-1,4-diazepane;hydrochloride
CID 119906010
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
(4-butanoylphenyl) 1,4-diazepane-1-carboxylate
CID 123580581
(2,3,6-trimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82302827
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate
CID 90865323
(3,4-dimethylphenyl) 1,4-diazepane-1-carboxylate
CID 82296475
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 1,4-diazepane-1-carboxylate?
The IUPAC name of (2-ethoxyphenyl) 1,4-diazepane-1-carboxylate (CID 82303733) is (2-ethoxyphenyl) 1,4-diazepane-1-carboxylate.
What is the SMILES notation for (2-ethoxyphenyl) 1,4-diazepane-1-carboxylate?
The canonical SMILES for (2-ethoxyphenyl) 1,4-diazepane-1-carboxylate is CCOc1ccccc1OC(=O)N1CCCNCC1.
What is the InChIKey of (2-ethoxyphenyl) 1,4-diazepane-1-carboxylate?
The InChIKey is GOFVLSVDDROKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-18-12-6-3-4-7-13(12)19-14(17)16-10-5-8-15-9-11-16/h3-4,6-7,15H,2,5,8-11H2,1H3.
What are the key properties of (2-ethoxyphenyl) 1,4-diazepane-1-carboxylate?
(2-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 (2-ethoxyphenyl) 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 82303733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).