1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C16H22ClN5O2 — CID 111080317

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCc2nc(C(C)C)no2)cc1Cl
InChIInChI=1S/C16H22ClN5O2/c1-10(2)15-21-14(24-22-15)5-4-8-19-16(18)20-11-6-7-13(23-3)12(17)9-11/h6-7,9-10H,4-5,8H2,1-3H3,(H3,18,19,20)
InChIKeyQFZUXNGQZFDXBV-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.21
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111080317) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111080317
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCc2nc(C(C)C)no2)cc1Cl
InChIInChI=1S/C16H22ClN5O2/c1-10(2)15-21-14(24-22-15)5-4-8-19-16(18)20-11-6-7-13(23-3)12(17)9-11/h6-7,9-10H,4-5,8H2,1-3H3,(H3,18,19,20)
InChIKeyQFZUXNGQZFDXBV-UHFFFAOYSA-N
XLogP3.21
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080230
1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111026154
1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080237
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111037834
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111813637
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111807417
1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide
CID 111814907

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111080317) is 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is COc1ccc(N/C(N)=N/CCCc2nc(C(C)C)no2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is QFZUXNGQZFDXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-10(2)15-21-14(24-22-15)5-4-8-19-16(18)20-11-6-7-13(23-3)12(17)9-11/h6-7,9-10H,4-5,8H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 351.84 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111080317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).