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

C19H30IN5O — CID 109432186

IUPAC1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C19H29N5O.HI/c1-13(2)17(24-16-9-7-6-8-10-16)11-21-19(20-5)22-12-18-23-14(3)15(4)25-18;/h6-10,13,17,24H,11-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyRXJHYEDSQIZEEV-UHFFFAOYSA-N
MW471.39 g/mol
LogP3.71
Rot. Bonds7

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

1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109432186) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109432186
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)o1)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C19H29N5O.HI/c1-13(2)17(24-16-9-7-6-8-10-16)11-21-19(20-5)22-12-18-23-14(3)15(4)25-18;/h6-10,13,17,24H,11-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyRXJHYEDSQIZEEV-UHFFFAOYSA-N
XLogP3.71
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.71
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)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431944
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342821
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 109431766
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide
CID 111233712
1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971022
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
1-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226682
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 109430696
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109430772
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430775
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 109430732
1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111555136

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 109432186) is 1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)o1)NCC(Nc1ccccc1)C(C)C.I.
What is the InChIKey of 1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RXJHYEDSQIZEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-13(2)17(24-16-9-7-6-8-10-16)11-21-19(20-5)22-12-18-23-14(3)15(4)25-18;/h6-10,13,17,24H,11-12H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 3.71, 7 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)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109432186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).