2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C16H35N5O — CID 111975291

IUPAC2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCOC(CCN(C)C)C/N=C(\N)NCC1CCCN1CC
InChIInChI=1S/C16H35N5O/c1-5-21-10-7-8-14(21)12-18-16(17)19-13-15(22-6-2)9-11-20(3)4/h14-15H,5-13H2,1-4H3,(H3,17,18,19)
InChIKeyFWSRGSPZAVMTTA-UHFFFAOYSA-N
MW313.49 g/mol
LogP0.73
Rot. Bonds10

About 2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111975291) has the molecular formula C16H35N5O and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111975291
Molecular FormulaC16H35N5O
Molecular Weight313.49 g/mol
Exact Mass313.28
IUPAC Name2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCOC(CCN(C)C)C/N=C(\N)NCC1CCCN1CC
InChIInChI=1S/C16H35N5O/c1-5-21-10-7-8-14(21)12-18-16(17)19-13-15(22-6-2)9-11-20(3)4/h14-15H,5-13H2,1-4H3,(H3,17,18,19)
InChIKeyFWSRGSPZAVMTTA-UHFFFAOYSA-N
XLogP0.73
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 50.73
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

2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025935
2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111975360
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043621
2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111810297
ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111069589
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970324
1-cyclopropyl-2-[4-(dimethylamino)-2-ethoxybutyl]-1-methylguanidine;hydroiodide
CID 110031536
2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-propylacetamide
CID 111032192
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111029884
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111037534
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110032561
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111975291) is 2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCOC(CCN(C)C)C/N=C(\N)NCC1CCCN1CC.
What is the InChIKey of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is FWSRGSPZAVMTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O/c1-5-21-10-7-8-14(21)12-18-16(17)19-13-15(22-6-2)9-11-20(3)4/h14-15H,5-13H2,1-4H3,(H3,17,18,19).
What are the key properties of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 313.49 g/mol, XLogP of 0.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111975291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).