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

C16H22ClN5O — CID 111294359

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C)no1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H22ClN5O/c1-4-18-16(19-10-9-15-20-12(2)21-23-15)22(3)11-13-7-5-6-8-14(13)17/h5-8H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyLFCMPGBVQKSFSX-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.67
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111294359) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111294359
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C)no1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C16H22ClN5O/c1-4-18-16(19-10-9-15-20-12(2)21-23-15)22(3)11-13-7-5-6-8-14(13)17/h5-8H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyLFCMPGBVQKSFSX-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111306047
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111271305
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111306069
1-butyl-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 75364838
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111883157
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111271406
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111294490
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine
CID 111289341
3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)guanidine
CID 75482168
3-[[[(2-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111294807
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111295041

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111294359) is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CCN/C(=N\CCc1nc(C)no1)N(C)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is LFCMPGBVQKSFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-4-18-16(19-10-9-15-20-12(2)21-23-15)22(3)11-13-7-5-6-8-14(13)17/h5-8H,4,9-11H2,1-3H3,(H,18,19).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]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-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111294359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).