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

C20H31N5O2 — CID 109402193

IUPACN-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccncc1C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H31N5O2/c1-3-22-20(23-9-7-17-6-8-21-15-16(17)2)25-12-10-24(11-13-25)19(26)18-5-4-14-27-18/h6,8,15,18H,3-5,7,9-14H2,1-2H3,(H,22,23)
InChIKeyOLAFPACIMKTFKA-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.22
Rot. Bonds5

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

N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 109402193) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID109402193
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccncc1C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H31N5O2/c1-3-22-20(23-9-7-17-6-8-21-15-16(17)2)25-12-10-24(11-13-25)19(26)18-5-4-14-27-18/h6,8,15,18H,3-5,7,9-14H2,1-2H3,(H,22,23)
InChIKeyOLAFPACIMKTFKA-UHFFFAOYSA-N
XLogP1.22
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-4-(oxolane-2-carbonyl)-N'-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111302930
ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 109401320
N-ethyl-4-methyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109401616
N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301024
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300502
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-3-methyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]piperidine-1-carboximidamide
CID 109401209
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 109403052
N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301731
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301809
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300277
N-ethyl-N'-(2-naphthalen-2-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302007

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 109402193) is N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CCc1ccncc1C)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is OLAFPACIMKTFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-3-22-20(23-9-7-17-6-8-21-15-16(17)2)25-12-10-24(11-13-25)19(26)18-5-4-14-27-18/h6,8,15,18H,3-5,7,9-14H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 373.50 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 109402193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).