1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine

C22H38N4O2 — CID 111624142

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)c(OC)c1C)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C22H38N4O2/c1-8-23-21(25-13-17-10-9-11-28-20(17)22(4,5)6)26-14-18-16(3)19(27-7)15(2)12-24-18/h12,17,20H,8-11,13-14H2,1-7H3,(H2,23,25,26)
InChIKeyJEESIKRQAJGWSM-UHFFFAOYSA-N
MW390.57 g/mol
LogP3.60
Rot. Bonds6

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine (PubChem CID 111624142) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
PubChem CID111624142
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)c(OC)c1C)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C22H38N4O2/c1-8-23-21(25-13-17-10-9-11-28-20(17)22(4,5)6)26-14-18-16(3)19(27-7)15(2)12-24-18/h12,17,20H,8-11,13-14H2,1-7H3,(H2,23,25,26)
InChIKeyJEESIKRQAJGWSM-UHFFFAOYSA-N
XLogP3.60
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.60
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-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propylguanidine
CID 111225861
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111624057
1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111623789
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417017
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111623809
2-[[N-ethyl-N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365894
1-(4-ethoxybutyl)-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111945685
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111624294
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648132
1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109403959
1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 111622904
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624289

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine (CID 111624142) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ncc(C)c(OC)c1C)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine?
The InChIKey is JEESIKRQAJGWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-8-23-21(25-13-17-10-9-11-28-20(17)22(4,5)6)26-14-18-16(3)19(27-7)15(2)12-24-18/h12,17,20H,8-11,13-14H2,1-7H3,(H2,23,25,26).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine has a molecular weight of 390.57 g/mol, XLogP of 3.60, 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-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111624142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).