2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C22H34N6O — CID 111587383

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C22H34N6O/c1-4-23-22(26-16-19-13-20(17(2)3)27-29-19)25-15-18-9-10-21(24-14-18)28-11-7-5-6-8-12-28/h9-10,13-14,17H,4-8,11-12,15-16H2,1-3H3,(H2,23,25,26)
InChIKeyZJJPYZIBRGRAEQ-UHFFFAOYSA-N
MW398.56 g/mol
LogP3.83
Rot. Bonds7

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111587383) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111587383
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C22H34N6O/c1-4-23-22(26-16-19-13-20(17(2)3)27-29-19)25-15-18-9-10-21(24-14-18)28-11-7-5-6-8-12-28/h9-10,13-14,17H,4-8,11-12,15-16H2,1-3H3,(H2,23,25,26)
InChIKeyZJJPYZIBRGRAEQ-UHFFFAOYSA-N
XLogP3.83
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585235
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
1-ethyl-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584274
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
CID 110952121
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585390
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585176
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587061
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111587423
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584702
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020697
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111587383) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1cc(C(C)C)no1.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is ZJJPYZIBRGRAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-4-23-22(26-16-19-13-20(17(2)3)27-29-19)25-15-18-9-10-21(24-14-18)28-11-7-5-6-8-12-28/h9-10,13-14,17H,4-8,11-12,15-16H2,1-3H3,(H2,23,25,26).
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 398.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111587383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).