N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide

C21H29N5O3 — CID 111168957

IUPACN-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1ccccc1=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H29N5O3/c1-2-22-21(23-10-4-6-12-24-11-5-3-9-19(24)27)26-15-13-25(14-16-26)20(28)18-8-7-17-29-18/h3,5,7-9,11,17H,2,4,6,10,12-16H2,1H3,(H,22,23)
InChIKeyCQNSJOIDPFAWID-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.64
Rot. Bonds7

About N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide

N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide (PubChem CID 111168957) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
PubChem CID111168957
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1ccccc1=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H29N5O3/c1-2-22-21(23-10-4-6-12-24-11-5-3-9-19(24)27)26-15-13-25(14-16-26)20(28)18-8-7-17-29-18/h3,5,7-9,11,17H,2,4,6,10,12-16H2,1H3,(H,22,23)
InChIKeyCQNSJOIDPFAWID-UHFFFAOYSA-N
XLogP1.64
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.64
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'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111166993
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
4-acetyl-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 110962613
N-ethyl-4-(furan-2-carbonyl)-N'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955415
N-ethyl-4-(furan-2-carbonyl)-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 111167237
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111168186
N-ethyl-4-(furan-2-carbonyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111167297
ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164792
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960898
N'-(4-ethoxybutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167865
N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166228

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide (CID 111168957) is N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide is CCN/C(=N\CCCCn1ccccc1=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The InChIKey is CQNSJOIDPFAWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-2-22-21(23-10-4-6-12-24-11-5-3-9-19(24)27)26-15-13-25(14-16-26)20(28)18-8-7-17-29-18/h3,5,7-9,11,17H,2,4,6,10,12-16H2,1H3,(H,22,23).
What are the key properties of N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide has a molecular weight of 399.50 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111168957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).