1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine

C24H37N5O — CID 111623100

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H37N5O/c1-5-26-23(28-16-21-7-6-14-30-22(21)24(2,3)4)27-15-19-8-10-20(11-9-19)17-29-13-12-25-18-29/h8-13,18,21-22H,5-7,14-17H2,1-4H3,(H2,26,27,28)
InChIKeyOHTBNORCROYWTP-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.83
Rot. Bonds7

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

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111623100) has the molecular formula C24H37N5O and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111623100
Molecular FormulaC24H37N5O
Molecular Weight411.59 g/mol
Exact Mass411.30
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H37N5O/c1-5-26-23(28-16-21-7-6-14-30-22(21)24(2,3)4)27-15-19-8-10-20(11-9-19)17-29-13-12-25-18-29/h8-13,18,21-22H,5-7,14-17H2,1-4H3,(H2,26,27,28)
InChIKeyOHTBNORCROYWTP-UHFFFAOYSA-N
XLogP3.83
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.83
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-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111622788
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]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine
CID 111623276
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624289
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111623789
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111624145
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138855
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111623809
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111624294
1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 111622904
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111623062

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111623100) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is OHTBNORCROYWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O/c1-5-26-23(28-16-21-7-6-14-30-22(21)24(2,3)4)27-15-19-8-10-20(11-9-19)17-29-13-12-25-18-29/h8-13,18,21-22H,5-7,14-17H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 411.59 g/mol, XLogP of 3.83, 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]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111623100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).