1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine

C21H37N5O — CID 109403959

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C21H37N5O/c1-7-22-20(24-15-17-11-8-12-18(25-17)26(5)6)23-14-16-10-9-13-27-19(16)21(2,3)4/h8,11-12,16,19H,7,9-10,13-15H2,1-6H3,(H2,22,23,24)
InChIKeyXODURZDFHXFAMR-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.04
Rot. Bonds6

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine

1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine (PubChem CID 109403959) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
PubChem CID109403959
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C21H37N5O/c1-7-22-20(24-15-17-11-8-12-18(25-17)26(5)6)23-14-16-10-9-13-27-19(16)21(2,3)4/h8,11-12,16,19H,7,9-10,13-15H2,1-6H3,(H2,22,23,24)
InChIKeyXODURZDFHXFAMR-UHFFFAOYSA-N
XLogP3.04
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.04
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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111624294
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111624057
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139959
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624289
1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111623789
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111623621
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110053001
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111622788
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111624145
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 109401890

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine (CID 109403959) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(N(C)C)n1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
The InChIKey is XODURZDFHXFAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-7-22-20(24-15-17-11-8-12-18(25-17)26(5)6)23-14-16-10-9-13-27-19(16)21(2,3)4/h8,11-12,16,19H,7,9-10,13-15H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine has a molecular weight of 375.56 g/mol, XLogP of 3.04, 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]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 109403959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).