N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide

C20H36N4O4 — CID 111300561

IUPACN-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC1CCCO1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H36N4O4/c1-2-21-20(22-8-5-13-26-16-17-6-3-14-27-17)24-11-9-23(10-12-24)19(25)18-7-4-15-28-18/h17-18H,2-16H2,1H3,(H,21,22)
InChIKeyIGZNAEYGVRROOM-UHFFFAOYSA-N
MW396.53 g/mol
LogP0.86
Rot. Bonds8

About N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide

N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide (PubChem CID 111300561) has the molecular formula C20H36N4O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
PubChem CID111300561
Molecular FormulaC20H36N4O4
Molecular Weight396.53 g/mol
Exact Mass396.27
IUPAC NameN-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC1CCCO1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H36N4O4/c1-2-21-20(22-8-5-13-26-16-17-6-3-14-27-17)24-11-9-23(10-12-24)19(25)18-7-4-15-28-18/h17-18H,2-16H2,1H3,(H,21,22)
InChIKeyIGZNAEYGVRROOM-UHFFFAOYSA-N
XLogP0.86
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 50.86
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-butoxyethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302935
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111300333
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111302340
N-ethyl-3-methyl-N'-[3-(oxolan-2-ylmethoxy)propyl]piperidine-1-carboximidamide
CID 111145640
tert-butyl N-[3-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
CID 111302944
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111745699
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300729
N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111301646
N'-(cyclobutylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131773
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111984313

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide (CID 111300561) is N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide is CCN/C(=N\CCCOCC1CCCO1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide?
The InChIKey is IGZNAEYGVRROOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4/c1-2-21-20(22-8-5-13-26-16-17-6-3-14-27-17)24-11-9-23(10-12-24)19(25)18-7-4-15-28-18/h17-18H,2-16H2,1H3,(H,21,22).
What are the key properties of N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide?
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide has a molecular weight of 396.53 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111300561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).