1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine

C20H40N4O — CID 111623190

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(C)CC1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C20H40N4O/c1-6-21-19(22-14-16-9-11-24(5)12-10-16)23-15-17-8-7-13-25-18(17)20(2,3)4/h16-18H,6-15H2,1-5H3,(H2,21,22,23)
InChIKeySWKVZSMMQALWCQ-UHFFFAOYSA-N
MW352.57 g/mol
LogP2.72
Rot. Bonds5

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine (PubChem CID 111623190) has the molecular formula C20H40N4O and a molecular weight of 352.57 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
PubChem CID111623190
Molecular FormulaC20H40N4O
Molecular Weight352.57 g/mol
Exact Mass352.32
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(C)CC1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C20H40N4O/c1-6-21-19(22-14-16-9-11-24(5)12-10-16)23-15-17-8-7-13-25-18(17)20(2,3)4/h16-18H,6-15H2,1-5H3,(H2,21,22,23)
InChIKeySWKVZSMMQALWCQ-UHFFFAOYSA-N
XLogP2.72
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111623436
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111624597
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111624509
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111624445
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111136824
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111623534
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111623256
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111623255
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111623207
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111622911
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111624294

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine (CID 111623190) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1CCN(C)CC1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
The InChIKey is SWKVZSMMQALWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O/c1-6-21-19(22-14-16-9-11-24(5)12-10-16)23-15-17-8-7-13-25-18(17)20(2,3)4/h16-18H,6-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine has a molecular weight of 352.57 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111623190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).