N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C21H34N4O4 — CID 111301967

IUPACN'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NCCc1ccco1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H34N4O4/c1-2-27-15-5-9-22-21(23-10-8-18-6-3-16-28-18)25-13-11-24(12-14-25)20(26)19-7-4-17-29-19/h3,6,16,19H,2,4-5,7-15,17H2,1H3,(H,22,23)
InChIKeyIRBNJEFRGVAXDH-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.52
Rot. Bonds9

About N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301967) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301967
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC NameN'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCOCCC/N=C(\NCCc1ccco1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H34N4O4/c1-2-27-15-5-9-22-21(23-10-8-18-6-3-16-28-18)25-13-11-24(12-14-25)20(26)19-7-4-17-29-19/h3,6,16,19H,2,4-5,7-15,17H2,1H3,(H,22,23)
InChIKeyIRBNJEFRGVAXDH-UHFFFAOYSA-N
XLogP1.52
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.52
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-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 110053516
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 110053521
N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166558
N-cyclopropyl-2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111378968
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419870
2-[4-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412165
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539216
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111302340
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethyl)piperazine-1-carboximidamide
CID 110057768
N'-butyl-N-[2-(furan-2-yl)ethyl]-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide
CID 110057330
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301967) is N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCOCCC/N=C(\NCCc1ccco1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is IRBNJEFRGVAXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-2-27-15-5-9-22-21(23-10-8-18-6-3-16-28-18)25-13-11-24(12-14-25)20(26)19-7-4-17-29-19/h3,6,16,19H,2,4-5,7-15,17H2,1H3,(H,22,23).
What are the key properties of N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 406.53 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).