1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine

C14H25N5O — CID 111964663

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccon1)NCC1CCCN1CC
InChIInChI=1S/C14H25N5O/c1-3-15-14(16-10-12-7-9-20-18-12)17-11-13-6-5-8-19(13)4-2/h7,9,13H,3-6,8,10-11H2,1-2H3,(H2,15,16,17)
InChIKeyATKJMZMVTIQXDA-UHFFFAOYSA-N
MW279.39 g/mol
LogP1.21
Rot. Bonds6

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine (PubChem CID 111964663) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
PubChem CID111964663
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccon1)NCC1CCCN1CC
InChIInChI=1S/C14H25N5O/c1-3-15-14(16-10-12-7-9-20-18-12)17-11-13-6-5-8-19(13)4-2/h7,9,13H,3-6,8,10-11H2,1-2H3,(H2,15,16,17)
InChIKeyATKJMZMVTIQXDA-UHFFFAOYSA-N
XLogP1.21
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.21
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-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111601362
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111262315
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111749913
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111260796
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111262543
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261600
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261919
2-(cyclopropylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261115
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111261315
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111263049

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine (CID 111964663) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccon1)NCC1CCCN1CC.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine?
The InChIKey is ATKJMZMVTIQXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-3-15-14(16-10-12-7-9-20-18-12)17-11-13-6-5-8-19(13)4-2/h7,9,13H,3-6,8,10-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine has a molecular weight of 279.39 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine is sourced from PubChem (CID 111964663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).