1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

C18H33N5O — CID 111623268

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCn1ccnc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C18H33N5O/c1-18(2,3)16-15(7-5-12-24-16)13-22-17(19-4)21-8-6-10-23-11-9-20-14-23/h9,11,14-16H,5-8,10,12-13H2,1-4H3,(H2,19,21,22)
InChIKeyUBDMIWISZKHSFZ-UHFFFAOYSA-N
MW335.50 g/mol
LogP2.28
Rot. Bonds6

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (PubChem CID 111623268) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
PubChem CID111623268
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCn1ccnc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C18H33N5O/c1-18(2,3)16-15(7-5-12-24-16)13-22-17(19-4)21-8-6-10-23-11-9-20-14-23/h9,11,14-16H,5-8,10,12-13H2,1-4H3,(H2,19,21,22)
InChIKeyUBDMIWISZKHSFZ-UHFFFAOYSA-N
XLogP2.28
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111624034
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111623870
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111623010
N-[2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111623824
1-(3-cyclopentylpropyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111946359
1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 119151281
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111623100
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111623847
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111623616
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111624440
1-cyclohexyl-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110958079
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111624516

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (CID 111623268) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is C/N=C(\NCCCn1ccnc1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The InChIKey is UBDMIWISZKHSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O/c1-18(2,3)16-15(7-5-12-24-16)13-22-17(19-4)21-8-6-10-23-11-9-20-14-23/h9,11,14-16H,5-8,10,12-13H2,1-4H3,(H2,19,21,22).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine has a molecular weight of 335.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 111623268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).