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

C20H38IN5O — CID 111937470

IUPAC1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C20H37N5O.HI/c1-6-21-20(23-14-19-24-16(4)17(5)26-19)22-13-18(15(2)3)25-11-9-7-8-10-12-25;/h15,18H,6-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyPWVQYIKZBMGADJ-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.87
Rot. Bonds7

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

1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111937470) has the molecular formula C20H38IN5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111937470
Molecular FormulaC20H38IN5O
Molecular Weight491.46 g/mol
Exact Mass491.21
IUPAC Name1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC(C(C)C)N1CCCCCC1.I
InChIInChI=1S/C20H37N5O.HI/c1-6-21-20(23-14-19-24-16(4)17(5)26-19)22-13-18(15(2)3)25-11-9-7-8-10-12-25;/h15,18H,6-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyPWVQYIKZBMGADJ-UHFFFAOYSA-N
XLogP3.87
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 109428640
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111304953
1-[2-(azepan-1-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430029
1-[2-(diethylamino)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432488
1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111937337
1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111937336
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432060
1-[2-[cyclopropyl(methyl)amino]propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109430487
N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928557
1-(2-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431944
1-ethyl-2-(2-methylpropyl)-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111181002
1-(2-cyclohexylethyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111953360

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111937470) is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)-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(C(C)C)N1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is PWVQYIKZBMGADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.HI/c1-6-21-20(23-14-19-24-16(4)17(5)26-19)22-13-18(15(2)3)25-11-9-7-8-10-12-25;/h15,18H,6-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111937470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).