ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate

C21H34N4O4 — CID 111168617

IUPACethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OCC)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H34N4O4/c1-3-22-21(23-12-8-6-5-7-11-19(26)28-4-2)25-15-13-24(14-16-25)20(27)18-10-9-17-29-18/h9-10,17H,3-8,11-16H2,1-2H3,(H,22,23)
InChIKeyFPSWVIZENKEWMQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.52
Rot. Bonds10

About ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate

ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate (PubChem CID 111168617) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate
PubChem CID111168617
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Nameethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OCC)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H34N4O4/c1-3-22-21(23-12-8-6-5-7-11-19(26)28-4-2)25-15-13-24(14-16-25)20(27)18-10-9-17-29-18/h9-10,17H,3-8,11-16H2,1-2H3,(H,22,23)
InChIKeyFPSWVIZENKEWMQ-UHFFFAOYSA-N
XLogP2.52
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
N'-(4-ethoxybutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167865
N'-(4-ethoxybutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167864
N-ethyl-4-(furan-2-carbonyl)-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111166993
N-ethyl-4-(furan-2-carbonyl)-N'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(4-methylphenoxy)propyl]piperazine-1-carboximidamide
CID 111166431
N-ethyl-4-(furan-2-carbonyl)-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 111167237
N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111168957
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(furan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111166124
N-benzyl-3-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111166443
N'-(3,3-dimethylbutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166082
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111168186

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate?
The IUPAC name of ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate (CID 111168617) is ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate?
The canonical SMILES for ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate is CCN/C(=N\CCCCCCC(=O)OCC)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate?
The InChIKey is FPSWVIZENKEWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-3-22-21(23-12-8-6-5-7-11-19(26)28-4-2)25-15-13-24(14-16-25)20(27)18-10-9-17-29-18/h9-10,17H,3-8,11-16H2,1-2H3,(H,22,23).
What are the key properties of ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate?
ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate has a molecular weight of 406.53 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]heptanoate is sourced from PubChem (CID 111168617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).