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

C24H37N5O — CID 111622788

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H37N5O/c1-5-26-23(28-16-21-10-7-13-30-22(21)24(2,3)4)27-15-19-8-6-9-20(14-19)17-29-12-11-25-18-29/h6,8-9,11-12,14,18,21-22H,5,7,10,13,15-17H2,1-4H3,(H2,26,27,28)
InChIKeyWNIXITNWSSGTST-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.83
Rot. Bonds7

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

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111622788) 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-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111622788
Molecular FormulaC24H37N5O
Molecular Weight411.59 g/mol
Exact Mass411.30
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C24H37N5O/c1-5-26-23(28-16-21-10-7-13-30-22(21)24(2,3)4)27-15-19-8-6-9-20(14-19)17-29-12-11-25-18-29/h6,8-9,11-12,14,18,21-22H,5,7,10,13,15-17H2,1-4H3,(H2,26,27,28)
InChIKeyWNIXITNWSSGTST-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-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111623100
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine
CID 111623276
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111623621
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111624294
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320203
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111664565
N-[3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111623425
1-ethyl-3-(2-ethylbutyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111891915
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948738
N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111623961
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109470809
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135408

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111622788) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is WNIXITNWSSGTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O/c1-5-26-23(28-16-21-10-7-13-30-22(21)24(2,3)4)27-15-19-8-6-9-20(14-19)17-29-12-11-25-18-29/h6,8-9,11-12,14,18,21-22H,5,7,10,13,15-17H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[3-(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-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111622788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).