N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide

C22H34N6O2 — CID 111132687

IUPACN-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nc(C(C)C)no1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H34N6O2/c1-5-23-22(24-12-8-11-20-25-21(17(2)3)26-30-20)28-15-13-27(14-16-28)18-9-6-7-10-19(18)29-4/h6-7,9-10,17H,5,8,11-16H2,1-4H3,(H,23,24)
InChIKeyPBIMCTPFTIYLPD-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.92
Rot. Bonds8

About N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide

N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111132687) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
PubChem CID111132687
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC NameN-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nc(C(C)C)no1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C22H34N6O2/c1-5-23-22(24-12-8-11-20-25-21(17(2)3)26-30-20)28-15-13-27(14-16-28)18-9-6-7-10-19(18)29-4/h6-7,9-10,17H,5,8,11-16H2,1-4H3,(H,23,24)
InChIKeyPBIMCTPFTIYLPD-UHFFFAOYSA-N
XLogP2.92
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(2,3-dimethylphenyl)-N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111238358
N-ethyl-4-(2-methoxyphenyl)-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide
CID 111133787
N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946433
N'-[3-(dimethylamino)propyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133312
N-ethyl-4-phenyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263578
N'-(4-ethoxybutyl)-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133402
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111133052
N-ethyl-4-phenoxy-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1-carboximidamide
CID 109426886
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133548
N-ethyl-2,2-dimethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]thiomorpholine-4-carboximidamide
CID 109488943
N-ethyl-4-(2-methoxyphenyl)-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111132845
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133433

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide (CID 111132687) is N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide is CCN/C(=N\CCCc1nc(C(C)C)no1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is PBIMCTPFTIYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-5-23-22(24-12-8-11-20-25-21(17(2)3)26-30-20)28-15-13-27(14-16-28)18-9-6-7-10-19(18)29-4/h6-7,9-10,17H,5,8,11-16H2,1-4H3,(H,23,24).
What are the key properties of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide?
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 414.55 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111132687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).