1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C16H22ClN5O — CID 111305531

IUPAC1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)no1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C16H22ClN5O/c1-12-20-15(23-21-12)8-5-9-19-16(18-2)22(3)11-13-6-4-7-14(17)10-13/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyFLVOZRCBHFOSEF-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.67
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111305531) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111305531
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)no1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C16H22ClN5O/c1-12-20-15(23-21-12)8-5-9-19-16(18-2)22(3)11-13-6-4-7-14(17)10-13/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyFLVOZRCBHFOSEF-UHFFFAOYSA-N
XLogP2.67
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111306230
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111285722
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111305993
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111307247
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514959
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111275128
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111288872
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylimidazol-1-yl)ethyl]guanidine
CID 119132022
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111305190
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111306069
1-[(3-chlorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111305352

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111305531) is 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is C/N=C(\NCCCc1nc(C)no1)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is FLVOZRCBHFOSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-12-20-15(23-21-12)8-5-9-19-16(18-2)22(3)11-13-6-4-7-14(17)10-13/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,18,19).
What are the key properties of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 335.84 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111305531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).