1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine

C18H38N4O — CID 111781518

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
SMILESC/N=C(/NCC1(N(C)C)CCOCC1)NC(C)CCCC(C)C
InChIInChI=1S/C18H38N4O/c1-15(2)8-7-9-16(3)21-17(19-4)20-14-18(22(5)6)10-12-23-13-11-18/h15-16H,7-14H2,1-6H3,(H2,19,20,21)
InChIKeyYIUINQHIIAVPDW-UHFFFAOYSA-N
MW326.53 g/mol
LogP2.48
Rot. Bonds8

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine

1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine (PubChem CID 111781518) has the molecular formula C18H38N4O and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
PubChem CID111781518
Molecular FormulaC18H38N4O
Molecular Weight326.53 g/mol
Exact Mass326.30
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
SMILESC/N=C(/NCC1(N(C)C)CCOCC1)NC(C)CCCC(C)C
InChIInChI=1S/C18H38N4O/c1-15(2)8-7-9-16(3)21-17(19-4)20-14-18(22(5)6)10-12-23-13-11-18/h15-16H,7-14H2,1-6H3,(H2,19,20,21)
InChIKeyYIUINQHIIAVPDW-UHFFFAOYSA-N
XLogP2.48
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782721
1-cyclohexyl-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111779186
N-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119885266
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111828695
1-butan-2-yl-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111492012
1-[5-(diethylamino)pentan-2-yl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111779818
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111782808
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 119146366
1-(furan-2-ylmethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173565
N,N-dimethyl-4-[(2-methylpropylamino)methyl]oxan-4-amine
CID 115876394
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111781413

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine (CID 111781518) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine is C/N=C(/NCC1(N(C)C)CCOCC1)NC(C)CCCC(C)C.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
The InChIKey is YIUINQHIIAVPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O/c1-15(2)8-7-9-16(3)21-17(19-4)20-14-18(22(5)6)10-12-23-13-11-18/h15-16H,7-14H2,1-6H3,(H2,19,20,21).
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine has a molecular weight of 326.53 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111781518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).