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

C23H35N5O — CID 111623276

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C23H35N5O/c1-5-25-22(27-16-19-10-8-14-29-21(19)23(2,3)4)26-15-18-9-6-7-11-20(18)28-13-12-24-17-28/h6-7,9,11-13,17,19,21H,5,8,10,14-16H2,1-4H3,(H2,25,26,27)
InChIKeySLQNIEXAOHLFIG-UHFFFAOYSA-N
MW397.57 g/mol
LogP3.77
Rot. Bonds6

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

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine (PubChem CID 111623276) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine
PubChem CID111623276
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1-n1ccnc1)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C23H35N5O/c1-5-25-22(27-16-19-10-8-14-29-21(19)23(2,3)4)26-15-18-9-6-7-11-20(18)28-13-12-24-17-28/h6-7,9,11-13,17,19,21H,5,8,10,14-16H2,1-4H3,(H2,25,26,27)
InChIKeySLQNIEXAOHLFIG-UHFFFAOYSA-N
XLogP3.77
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.77
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'}

Analyze 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111622788
1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110967209
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313961
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111606064
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111624294
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972951
N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301040
1-[(2-tert-butyloxan-3-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 111622904
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317137
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976640
1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109403959

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine (CID 111623276) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1-n1ccnc1)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine?
The InChIKey is SLQNIEXAOHLFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O/c1-5-25-22(27-16-19-10-8-14-29-21(19)23(2,3)4)26-15-18-9-6-7-11-20(18)28-13-12-24-17-28/h6-7,9,11-13,17,19,21H,5,8,10,14-16H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine has a molecular weight of 397.57 g/mol, XLogP of 3.77, 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-[(2-imidazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111623276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).