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

C15H20ClN5O — CID 111175329

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)no1)NCc1ccccc1Cl
InChIInChI=1S/C15H20ClN5O/c1-11-20-14(22-21-11)8-5-9-18-15(17-2)19-10-12-6-3-4-7-13(12)16/h3-4,6-7H,5,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyNQEMDCNDQSAALC-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.33
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111175329) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111175329
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)no1)NCc1ccccc1Cl
InChIInChI=1S/C15H20ClN5O/c1-11-20-14(22-21-11)8-5-9-18-15(17-2)19-10-12-6-3-4-7-13(12)16/h3-4,6-7H,5,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyNQEMDCNDQSAALC-UHFFFAOYSA-N
XLogP2.33
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.33
H-Bond Donors ≤ 52
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-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111174096
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111197845
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111265712
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258459
1-(3,3-diphenylpropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111233701
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenoxyethyl)guanidine
CID 111006261
N-[(2-chlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648016
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111709363
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111883157
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111881524

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111175329) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is C/N=C(\NCCCc1nc(C)no1)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is NQEMDCNDQSAALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O/c1-11-20-14(22-21-11)8-5-9-18-15(17-2)19-10-12-6-3-4-7-13(12)16/h3-4,6-7H,5,8-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 321.81 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111175329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).