4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide

C21H35N5O2 — CID 111419615

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccco1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H35N5O2/c1-2-22-21(23-10-9-19-8-7-17-28-19)26-15-13-24(14-16-26)18-20(27)25-11-5-3-4-6-12-25/h7-8,17H,2-6,9-16,18H2,1H3,(H,22,23)
InChIKeyJWWWLJRGIUJUNF-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.81
Rot. Bonds6

About 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide

4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111419615) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111419615
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccco1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H35N5O2/c1-2-22-21(23-10-9-19-8-7-17-28-19)26-15-13-24(14-16-26)18-20(27)25-11-5-3-4-6-12-25/h7-8,17H,2-6,9-16,18H2,1H3,(H,22,23)
InChIKeyJWWWLJRGIUJUNF-UHFFFAOYSA-N
XLogP1.81
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(furan-2-yl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(2-phenylethyl)piperazine-1-carboximidamide
CID 110053676
2-[4-[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366625
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419870
N'-butyl-N-[2-(furan-2-yl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
CID 111367585
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111419633
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110053877
N-ethyl-N'-[2-(furan-2-yl)ethyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 111363350
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111419647
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 110053684
4-ethoxy-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperidine-1-carboximidamide
CID 111958661
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboximidamide
CID 111367697
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide (CID 111419615) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide is CCN/C(=N\CCc1ccco1)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is JWWWLJRGIUJUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-2-22-21(23-10-9-19-8-7-17-28-19)26-15-13-24(14-16-26)18-20(27)25-11-5-3-4-6-12-25/h7-8,17H,2-6,9-16,18H2,1H3,(H,22,23).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 389.54 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111419615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).