ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate

C14H25N3O3 — CID 64563459

IUPACethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCCCN2)CC1
InChIInChI=1S/C14H25N3O3/c1-2-20-14(19)17-10-8-16(9-11-17)13(18)12-6-4-3-5-7-15-12/h12,15H,2-11H2,1H3
InChIKeyIINKZFBNARWAML-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.82
Rot. Bonds2

About ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate

ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate (PubChem CID 64563459) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate
PubChem CID64563459
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nameethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCCCN2)CC1
InChIInChI=1S/C14H25N3O3/c1-2-20-14(19)17-10-8-16(9-11-17)13(18)12-6-4-3-5-7-15-12/h12,15H,2-11H2,1H3
InChIKeyIINKZFBNARWAML-UHFFFAOYSA-N
XLogP0.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl(azepan-2-yl)methanone
CID 64562203
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049
ethyl 4-(cyclohexanecarbonyl)piperazine-1-carboxylate
CID 750615
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545
azepan-2-yl-(4-cyclopentylpiperazin-1-yl)methanone
CID 64570539
azepan-2-yl-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 64562668
azepan-2-yl-(4,4-dimethylpiperidin-1-yl)methanone
CID 64571164
(4-aminopiperidin-1-yl)-[(2S)-piperidin-2-yl]methanone
CID 154266528
[4-(2-methoxyethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838507
(4-ethylpiperazin-1-yl)-pyrrolidin-2-ylmethanone;dihydrochloride
CID 119032238
[4-(2-methylpropyl)piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 103813273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate (CID 64563459) is ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCCCN2)CC1.
What is the InChIKey of ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is IINKZFBNARWAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-2-20-14(19)17-10-8-16(9-11-17)13(18)12-6-4-3-5-7-15-12/h12,15H,2-11H2,1H3.
What are the key properties of ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate?
ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(azepane-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 64563459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).