2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C20H32IN5O — CID 111659648

IUPAC2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C(C)C)no1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C20H31N5O.HI/c1-14(2)19-24-18(26-25-19)10-7-11-22-20(21-5)23-13-16(4)17-9-6-8-15(3)12-17;/h6,8-9,12,14,16H,7,10-11,13H2,1-5H3,(H2,21,22,23);1H
InChIKeySMSIAMPQAVCCNQ-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.02
Rot. Bonds8

About 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111659648) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111659648
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C(C)C)no1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C20H31N5O.HI/c1-14(2)19-24-18(26-25-19)10-7-11-22-20(21-5)23-13-16(4)17-9-6-8-15(3)12-17;/h6,8-9,12,14,16H,7,10-11,13H2,1-5H3,(H2,21,22,23);1H
InChIKeySMSIAMPQAVCCNQ-UHFFFAOYSA-N
XLogP4.02
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.02
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111685688
2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711728
2-methyl-1-(3-phenylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111198454
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111673799
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111660168
2-methyl-1-(2-phenylsulfanylethyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111372550
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981497
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111388392
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659069
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111659239
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111853307
1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111127864

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111659648) is 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C(C)C)no1)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is SMSIAMPQAVCCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-14(2)19-24-18(26-25-19)10-7-11-22-20(21-5)23-13-16(4)17-9-6-8-15(3)12-17;/h6,8-9,12,14,16H,7,10-11,13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111659648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).