2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine

C16H34N4O — CID 111780605

IUPAC2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine
SMILESCCCCCN/C(=N/CC1(N(C)C)CCOCC1)NCC
InChIInChI=1S/C16H34N4O/c1-5-7-8-11-18-15(17-6-2)19-14-16(20(3)4)9-12-21-13-10-16/h5-14H2,1-4H3,(H2,17,18,19)
InChIKeyDKXPOFHDYCPDPX-UHFFFAOYSA-N
MW298.47 g/mol
LogP1.84
Rot. Bonds8

About 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine

2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine (PubChem CID 111780605) has the molecular formula C16H34N4O and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine
PubChem CID111780605
Molecular FormulaC16H34N4O
Molecular Weight298.47 g/mol
Exact Mass298.27
IUPAC Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine
SMILESCCCCCN/C(=N/CC1(N(C)C)CCOCC1)NCC
InChIInChI=1S/C16H34N4O/c1-5-7-8-11-18-15(17-6-2)19-14-16(20(3)4)9-12-21-13-10-16/h5-14H2,1-4H3,(H2,17,18,19)
InChIKeyDKXPOFHDYCPDPX-UHFFFAOYSA-N
XLogP1.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111779292
1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111152333
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111785581
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111783846
1-ethyl-3-pentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834789
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111786234
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111785259
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111783996
1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111779818
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110973059
1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111829387

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine?
The IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine (CID 111780605) is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine?
The canonical SMILES for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine is CCCCCN/C(=N/CC1(N(C)C)CCOCC1)NCC.
What is the InChIKey of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine?
The InChIKey is DKXPOFHDYCPDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O/c1-5-7-8-11-18-15(17-6-2)19-14-16(20(3)4)9-12-21-13-10-16/h5-14H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine?
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine has a molecular weight of 298.47 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine is sourced from PubChem (CID 111780605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).