2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide

C21H40IN5O — CID 111593076

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(C1CCCCC1)N(C)C.I
InChIInChI=1S/C21H39N5O.HI/c1-7-22-20(25-15-19-23-14-18(27-19)21(2,3)4)24-13-17(26(5)6)16-11-9-8-10-12-16;/h14,16-17H,7-13,15H2,1-6H3,(H2,22,24,25);1H
InChIKeyPAJYDPSHEXHMBI-UHFFFAOYSA-N
MW505.49 g/mol
LogP4.16
Rot. Bonds7

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111593076) has the molecular formula C21H40IN5O and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111593076
Molecular FormulaC21H40IN5O
Molecular Weight505.49 g/mol
Exact Mass505.23
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(C1CCCCC1)N(C)C.I
InChIInChI=1S/C21H39N5O.HI/c1-7-22-20(25-15-19-23-14-18(27-19)21(2,3)4)24-13-17(26(5)6)16-11-9-8-10-12-16;/h14,16-17H,7-13,15H2,1-6H3,(H2,22,24,25);1H
InChIKeyPAJYDPSHEXHMBI-UHFFFAOYSA-N
XLogP4.16
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.16
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111594275
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593054
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111593792
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111595746
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(3-methylcyclohexyl)methyl]guanidine
CID 111595037
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine
CID 111594304
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111593790
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109470743
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111594030
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 111593458
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111593128

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide (CID 111593076) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(C1CCCCC1)N(C)C.I.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is PAJYDPSHEXHMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O.HI/c1-7-22-20(25-15-19-23-14-18(27-19)21(2,3)4)24-13-17(26(5)6)16-11-9-8-10-12-16;/h14,16-17H,7-13,15H2,1-6H3,(H2,22,24,25);1H.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 505.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111593076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).