1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine

C25H36N4O2 — CID 111624270

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1cccnc1OCc1ccccc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C25H36N4O2/c1-25(2,3)22-20(13-9-15-30-22)16-28-24(26-4)29-17-21-12-8-14-27-23(21)31-18-19-10-6-5-7-11-19/h5-8,10-12,14,20,22H,9,13,15-18H2,1-4H3,(H2,26,28,29)
InChIKeyLHCSYSZTHBNQCQ-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.17
Rot. Bonds7

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111624270) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
PubChem CID111624270
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1cccnc1OCc1ccccc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C25H36N4O2/c1-25(2,3)22-20(13-9-15-30-22)16-28-24(26-4)29-17-21-12-8-14-27-23(21)31-18-19-10-6-5-7-11-19/h5-8,10-12,14,20,22H,9,13,15-18H2,1-4H3,(H2,26,28,29)
InChIKeyLHCSYSZTHBNQCQ-UHFFFAOYSA-N
XLogP4.17
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.17
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'}

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Related Compounds

1-[(2-tert-butyloxan-3-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111623272
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983126
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111245303
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620075
N,N-dimethyl-4-[[[N'-methyl-N-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111872927
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111624399
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111880364
1-(2-methoxyethyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110939179
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111340282
1-(3-ethoxypropyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111224801
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111623636
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111624440

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine (CID 111624270) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine is C/N=C(\NCc1cccnc1OCc1ccccc1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is LHCSYSZTHBNQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-25(2,3)22-20(13-9-15-30-22)16-28-24(26-4)29-17-21-12-8-14-27-23(21)31-18-19-10-6-5-7-11-19/h5-8,10-12,14,20,22H,9,13,15-18H2,1-4H3,(H2,26,28,29).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 424.59 g/mol, XLogP of 4.17, 7 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]-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111624270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).