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

C18H25ClIN5O — CID 111186736

IUPAC4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H24ClN5O.HI/c1-13-14(2)25-17(22-13)12-21-18(20-3)24-9-7-23(8-10-24)16-6-4-5-15(19)11-16;/h4-6,11H,7-10,12H2,1-3H3,(H,20,21);1H
InChIKeyYBMMIELOJXDNKP-UHFFFAOYSA-N
MW489.79 g/mol
LogP3.46
Rot. Bonds3

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

4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111186736) has the molecular formula C18H25ClIN5O and a molecular weight of 489.79 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111186736
Molecular FormulaC18H25ClIN5O
Molecular Weight489.79 g/mol
Exact Mass489.08
IUPAC Name4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H24ClN5O.HI/c1-13-14(2)25-17(22-13)12-21-18(20-3)24-9-7-23(8-10-24)16-6-4-5-15(19)11-16;/h4-6,11H,7-10,12H2,1-3H3,(H,20,21);1H
InChIKeyYBMMIELOJXDNKP-UHFFFAOYSA-N
XLogP3.46
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.79
LogP ≤ 53.46
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]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184436
4-(3-chlorophenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-carboximidamide
CID 111186513
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688
4-(3-chlorophenyl)-N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186922
4-(3-chlorophenyl)-N'-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide
CID 111186759
4-(3-chlorophenyl)-N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide
CID 111511825
4-(3-chlorophenyl)-N-(5-methoxypentyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186560
4-(3-chlorophenyl)-N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186840
4-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111186563
N-[2-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111186890
4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111186789
4-(3-chlorophenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186712

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111186736) is 4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)N1CCN(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is YBMMIELOJXDNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O.HI/c1-13-14(2)25-17(22-13)12-21-18(20-3)24-9-7-23(8-10-24)16-6-4-5-15(19)11-16;/h4-6,11H,7-10,12H2,1-3H3,(H,20,21);1H.
What are the key properties of 4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 489.79 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111186736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).