N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide

C20H32N6O2 — CID 111518385

IUPACN'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide
SMILESCCC(CC)c1cc(CN/C(=N\C)N2CCN(Cc3cc(C)on3)CC2)on1
InChIInChI=1S/C20H32N6O2/c1-5-16(6-2)19-12-18(28-24-19)13-22-20(21-4)26-9-7-25(8-10-26)14-17-11-15(3)27-23-17/h11-12,16H,5-10,13-14H2,1-4H3,(H,21,22)
InChIKeyLMNZKCITRRPXOG-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.77
Rot. Bonds7

About N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide

N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111518385) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide
PubChem CID111518385
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC NameN'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide
SMILESCCC(CC)c1cc(CN/C(=N\C)N2CCN(Cc3cc(C)on3)CC2)on1
InChIInChI=1S/C20H32N6O2/c1-5-16(6-2)19-12-18(28-24-19)13-22-20(21-4)26-9-7-25(8-10-26)14-17-11-15(3)27-23-17/h11-12,16H,5-10,13-14H2,1-4H3,(H,21,22)
InChIKeyLMNZKCITRRPXOG-UHFFFAOYSA-N
XLogP2.77
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.77
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

ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111511251
2-[4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111517513
N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111512351
N',3-dimethyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510756
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676280
2,2-dimethyl-N-[2-[[N-methyl-C-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111378618
N'-methyl-2-(2-methylphenyl)-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]morpholine-4-carboximidamide
CID 109481009
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111984955
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675789
N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 119156926
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675927
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111378606

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide (CID 111518385) is N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide is CCC(CC)c1cc(CN/C(=N\C)N2CCN(Cc3cc(C)on3)CC2)on1.
What is the InChIKey of N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is LMNZKCITRRPXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-5-16(6-2)19-12-18(28-24-19)13-22-20(21-4)26-9-7-25(8-10-26)14-17-11-15(3)27-23-17/h11-12,16H,5-10,13-14H2,1-4H3,(H,21,22).
What are the key properties of N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide?
N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 388.52 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111518385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).