1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine

C25H31N5O — CID 111138855

IUPAC1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCC1CCCO1
InChIInChI=1S/C25H31N5O/c1-2-27-25(29-17-23-7-5-15-31-23)28-16-22-6-3-4-8-24(22)21-11-9-20(10-12-21)18-30-14-13-26-19-30/h3-4,6,8-14,19,23H,2,5,7,15-18H2,1H3,(H2,27,28,29)
InChIKeyKBYCMQFVMYMNOU-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.83
Rot. Bonds8

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

1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111138855) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111138855
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCC1CCCO1
InChIInChI=1S/C25H31N5O/c1-2-27-25(29-17-23-7-5-15-31-23)28-16-22-6-3-4-8-24(22)21-11-9-20(10-12-21)18-30-14-13-26-19-30/h3-4,6,8-14,19,23H,2,5,7,15-18H2,1H3,(H2,27,28,29)
InChIKeyKBYCMQFVMYMNOU-UHFFFAOYSA-N
XLogP3.83
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
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-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225934
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187465
1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 110965621
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850271
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474398
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111623100
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138202
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139556
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
4-(imidazol-1-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93491347
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111270322

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111138855) is 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCC1CCCO1.
What is the InChIKey of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is KBYCMQFVMYMNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-2-27-25(29-17-23-7-5-15-31-23)28-16-22-6-3-4-8-24(22)21-11-9-20(10-12-21)18-30-14-13-26-19-30/h3-4,6,8-14,19,23H,2,5,7,15-18H2,1H3,(H2,27,28,29).
What are the key properties of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 417.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111138855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).