N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide

C21H32N6O2 — CID 111516605

IUPACN-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide
SMILESCCOC(C)c1noc(CN/C(=N\C)N2CCN(Cc3cccc(C)c3)CC2)n1
InChIInChI=1S/C21H32N6O2/c1-5-28-17(3)20-24-19(29-25-20)14-23-21(22-4)27-11-9-26(10-12-27)15-18-8-6-7-16(2)13-18/h6-8,13,17H,5,9-12,14-15H2,1-4H3,(H,22,23)
InChIKeyPDFLHZJOOLQSAZ-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.37
Rot. Bonds7

About N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide

N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111516605) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide
PubChem CID111516605
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC NameN-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide
SMILESCCOC(C)c1noc(CN/C(=N\C)N2CCN(Cc3cccc(C)c3)CC2)n1
InChIInChI=1S/C21H32N6O2/c1-5-28-17(3)20-24-19(29-25-20)14-23-21(22-4)27-11-9-26(10-12-27)15-18-8-6-7-16(2)13-18/h6-8,13,17H,5,9-12,14-15H2,1-4H3,(H,22,23)
InChIKeyPDFLHZJOOLQSAZ-UHFFFAOYSA-N
XLogP2.37
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-(3-methylphenyl)piperazine-1-carboximidamide
CID 111520975
N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111511387
N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111514483
4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111513725
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111347515
3-(1-ethoxyethyl)-5-[[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 166210681
3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119954126
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 136528767
5-[[4-(2-chloroprop-2-enyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole
CID 71988766
(2R)-2-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119896128
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111513626
1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111492117

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide (CID 111516605) is N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide is CCOC(C)c1noc(CN/C(=N\C)N2CCN(Cc3cccc(C)c3)CC2)n1.
What is the InChIKey of N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is PDFLHZJOOLQSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-5-28-17(3)20-24-19(29-25-20)14-23-21(22-4)27-11-9-26(10-12-27)15-18-8-6-7-16(2)13-18/h6-8,13,17H,5,9-12,14-15H2,1-4H3,(H,22,23).
What are the key properties of N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide?
N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 400.53 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111516605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).