N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C20H31N5O3 — CID 111301837

IUPACN'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1OCC)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H31N5O3/c1-3-21-20(23-15-16-7-5-9-22-18(16)27-4-2)25-12-10-24(11-13-25)19(26)17-8-6-14-28-17/h5,7,9,17H,3-4,6,8,10-15H2,1-2H3,(H,21,23)
InChIKeyMHKLUMKPWLYJDG-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.27
Rot. Bonds6

About N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301837) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301837
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC NameN'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccnc1OCC)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H31N5O3/c1-3-21-20(23-15-16-7-5-9-22-18(16)27-4-2)25-12-10-24(11-13-25)19(26)17-8-6-14-28-17/h5,7,9,17H,3-4,6,8,10-15H2,1-2H3,(H,21,23)
InChIKeyMHKLUMKPWLYJDG-UHFFFAOYSA-N
XLogP1.27
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301866
N-ethyl-N'-[(2-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301252
ethyl 1-[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157009
N'-(1,3-benzodioxol-4-ylmethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131964
N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301040
N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301280
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300705
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300277
N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145375
N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302064
(3R)-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551488

Frequently Asked Questions

What is the IUPAC name of N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301837) is N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1cccnc1OCC)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is MHKLUMKPWLYJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-3-21-20(23-15-16-7-5-9-22-18(16)27-4-2)25-12-10-24(11-13-25)19(26)17-8-6-14-28-17/h5,7,9,17H,3-4,6,8,10-15H2,1-2H3,(H,21,23).
What are the key properties of N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 389.50 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).