1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide

C19H38IN5O — CID 111791195

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C19H37N5O.HI/c1-8-24(9-2)12-10-11-15(3)23-18(20-7)22-14-17-21-13-16(25-17)19(4,5)6;/h13,15H,8-12,14H2,1-7H3,(H2,20,22,23);1H
InChIKeyRVGYYVWACRVQPW-UHFFFAOYSA-N
MW479.45 g/mol
LogP3.77
Rot. Bonds9

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide (PubChem CID 111791195) has the molecular formula C19H38IN5O and a molecular weight of 479.45 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
PubChem CID111791195
Molecular FormulaC19H38IN5O
Molecular Weight479.45 g/mol
Exact Mass479.21
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C19H37N5O.HI/c1-8-24(9-2)12-10-11-15(3)23-18(20-7)22-14-17-21-13-16(25-17)19(4,5)6;/h13,15H,8-12,14H2,1-7H3,(H2,20,22,23);1H
InChIKeyRVGYYVWACRVQPW-UHFFFAOYSA-N
XLogP3.77
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 53.77
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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792852
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111595749
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110998960
1-[5-(diethylamino)pentan-2-yl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110998670
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[(5-bromothiophen-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999365
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
CID 111593916
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111509836
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 110999861
1-[5-(diethylamino)pentan-2-yl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 110998865
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111594654
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110998601

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide (CID 111791195) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
The InChIKey is RVGYYVWACRVQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O.HI/c1-8-24(9-2)12-10-11-15(3)23-18(20-7)22-14-17-21-13-16(25-17)19(4,5)6;/h13,15H,8-12,14H2,1-7H3,(H2,20,22,23);1H.
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide has a molecular weight of 479.45 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111791195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).