2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine

C17H20ClN3O — CID 111024244

IUPAC2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H20ClN3O/c1-12(2)22-16-8-6-15(7-9-16)21-17(19)20-11-13-4-3-5-14(18)10-13/h3-10,12H,11H2,1-2H3,(H3,19,20,21)
InChIKeyYJFBWKXQDFWNHD-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.05
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111024244) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111024244
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H20ClN3O/c1-12(2)22-16-8-6-15(7-9-16)21-17(19)20-11-13-4-3-5-14(18)10-13/h3-10,12H,11H2,1-2H3,(H3,19,20,21)
InChIKeyYJFBWKXQDFWNHD-UHFFFAOYSA-N
XLogP4.05
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024216
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111052448
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111805064
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076682
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
2-[2-(3-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111046969

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111024244) is 2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(N)=N/Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is YJFBWKXQDFWNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-12(2)22-16-8-6-15(7-9-16)21-17(19)20-11-13-4-3-5-14(18)10-13/h3-10,12H,11H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 317.82 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111024244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).