N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C19H27FIN5O — CID 111148720

IUPACN'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C19H26FN5O.HI/c1-4-21-19(22-13-18-23-14(2)15(3)26-18)25-11-9-24(10-12-25)17-8-6-5-7-16(17)20;/h5-8H,4,9-13H2,1-3H3,(H,21,22);1H
InChIKeyKOUJUCRHCKIAIN-UHFFFAOYSA-N
MW487.36 g/mol
LogP3.34
Rot. Bonds4

About N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111148720) has the molecular formula C19H27FIN5O and a molecular weight of 487.36 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111148720
Molecular FormulaC19H27FIN5O
Molecular Weight487.36 g/mol
Exact Mass487.12
IUPAC NameN'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)N1CCN(c2ccccc2F)CC1.I
InChIInChI=1S/C19H26FN5O.HI/c1-4-21-19(22-13-18-23-14(2)15(3)26-18)25-11-9-24(10-12-25)17-8-6-5-7-16(17)20;/h5-8H,4,9-13H2,1-3H3,(H,21,22);1H
InChIKeyKOUJUCRHCKIAIN-UHFFFAOYSA-N
XLogP3.34
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 53.34
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133244
N-ethyl-4-(2-fluorophenyl)-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboximidamide
CID 111148403
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165434
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111264361
N-ethyl-4-(2-fluorophenyl)-N'-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149241
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234200
N-ethyl-4-(2-fluorophenyl)-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111149157
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946417
4-benzyl-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152697
N-ethyl-4-(2-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111148363
N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111148984
N-ethyl-3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111148264

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 111148720) is N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)N1CCN(c2ccccc2F)CC1.I.
What is the InChIKey of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KOUJUCRHCKIAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O.HI/c1-4-21-19(22-13-18-23-14(2)15(3)26-18)25-11-9-24(10-12-25)17-8-6-5-7-16(17)20;/h5-8H,4,9-13H2,1-3H3,(H,21,22);1H.
What are the key properties of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 487.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-4-(2-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111148720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).