1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C16H20Cl2N4O — CID 111584552

IUPAC1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H20Cl2N4O/c1-10(2)15-7-13(23-22-15)9-21-16(19-3)20-8-11-4-5-12(17)6-14(11)18/h4-7,10H,8-9H2,1-3H3,(H2,19,20,21)
InChIKeyICFDAWDIJRPKQI-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.97
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111584552) has the molecular formula C16H20Cl2N4O and a molecular weight of 355.27 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111584552
Molecular FormulaC16H20Cl2N4O
Molecular Weight355.27 g/mol
Exact Mass354.10
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H20Cl2N4O/c1-10(2)15-7-13(23-22-15)9-21-16(19-3)20-8-11-4-5-12(17)6-14(11)18/h4-7,10H,8-9H2,1-3H3,(H2,19,20,21)
InChIKeyICFDAWDIJRPKQI-UHFFFAOYSA-N
XLogP3.97
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587141
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111985995
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585141
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585523
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585157
1-[(2,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119130614
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584690
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111584017
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
2-methyl-1-pentyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587256
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586788
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586490

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111584552) is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is C/N=C(\NCc1cc(C(C)C)no1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is ICFDAWDIJRPKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O/c1-10(2)15-7-13(23-22-15)9-21-16(19-3)20-8-11-4-5-12(17)6-14(11)18/h4-7,10H,8-9H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 355.27 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111584552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).