N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide

C21H31IN4O — CID 111210716

IUPACN-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1coc(-c2ccc(C)cc2)n1)N1CCC(C)CC1.I
InChIInChI=1S/C21H30N4O.HI/c1-4-22-21(25-13-10-17(3)11-14-25)23-12-9-19-15-26-20(24-19)18-7-5-16(2)6-8-18;/h5-8,15,17H,4,9-14H2,1-3H3,(H,22,23);1H
InChIKeyVBVLKDZFMQZZDZ-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.51
Rot. Bonds5

About N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111210716) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111210716
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC NameN-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1coc(-c2ccc(C)cc2)n1)N1CCC(C)CC1.I
InChIInChI=1S/C21H30N4O.HI/c1-4-22-21(25-13-10-17(3)11-14-25)23-12-9-19-15-26-20(24-19)18-7-5-16(2)6-8-18;/h5-8,15,17H,4,9-14H2,1-3H3,(H,22,23);1H
InChIKeyVBVLKDZFMQZZDZ-UHFFFAOYSA-N
XLogP4.51
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157227
N-ethyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206161
N',4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide
CID 111210715
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154302
1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018743
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376859
N,2-diethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485144
N-ethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)-4-methylpiperidine-1-carboximidamide
CID 111210841
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732923
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168361
N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyrrolidine-1-carboximidamide
CID 110934843
N-ethyl-4-methyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109401616

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide (CID 111210716) is N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1coc(-c2ccc(C)cc2)n1)N1CCC(C)CC1.I.
What is the InChIKey of N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is VBVLKDZFMQZZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-4-22-21(25-13-10-17(3)11-14-25)23-12-9-19-15-26-20(24-19)18-7-5-16(2)6-8-18;/h5-8,15,17H,4,9-14H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide?
N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-N'-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111210716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).