1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C20H32IN5O — CID 109431944

IUPAC1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C20H31N5O.HI/c1-6-21-20(23-13-19-24-15(4)16(5)26-19)22-12-18(14(2)3)25-17-10-8-7-9-11-17;/h7-11,14,18,25H,6,12-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyKIRIRPFPKUUAAV-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.10
Rot. Bonds8

About 1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109431944) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID109431944
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C20H31N5O.HI/c1-6-21-20(23-13-19-24-15(4)16(5)26-19)22-12-18(14(2)3)25-17-10-8-7-9-11-17;/h7-11,14,18,25H,6,12-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyKIRIRPFPKUUAAV-UHFFFAOYSA-N
XLogP4.10
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109432186
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111010574
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 109430483
1-[2-(dimethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109429953
1-[2-(diethylamino)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432488
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172196
1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954365
1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522182
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659715
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 109429776
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704165

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 109431944) is 1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCC(Nc1ccccc1)C(C)C.I.
What is the InChIKey of 1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is KIRIRPFPKUUAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-6-21-20(23-13-19-24-15(4)16(5)26-19)22-12-18(14(2)3)25-17-10-8-7-9-11-17;/h7-11,14,18,25H,6,12-13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109431944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).