3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine

C26H43N3O4 — CID 88704220

IUPAC3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine
SMILESCCCCc1ccccc1C(N)(CCCC)CCCC.CCCCn1c(=O)[nH]c(=O)oc1=O
InChIInChI=1S/C19H33N.C7H10N2O4/c1-4-7-12-17-13-10-11-14-18(17)19(20,15-8-5-2)16-9-6-3;1-2-3-4-9-5(10)8-6(11)13-7(9)12/h10-11,13-14H,4-9,12,15-16,20H2,1-3H3;2-4H2,1H3,(H,8,10,11)
InChIKeyVBCAEXBTPQPIAG-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.85
Rot. Bonds13

About 3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine

3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine (PubChem CID 88704220) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is 3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine.

Molecular Properties

Compound Name3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine
PubChem CID88704220
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Name3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine
SMILESCCCCc1ccccc1C(N)(CCCC)CCCC.CCCCn1c(=O)[nH]c(=O)oc1=O
InChIInChI=1S/C19H33N.C7H10N2O4/c1-4-7-12-17-13-10-11-14-18(17)19(20,15-8-5-2)16-9-6-3;1-2-3-4-9-5(10)8-6(11)13-7(9)12/h10-11,13-14H,4-9,12,15-16,20H2,1-3H3;2-4H2,1H3,(H,8,10,11)
InChIKeyVBCAEXBTPQPIAG-UHFFFAOYSA-N
XLogP4.85
TPSA111.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine?
The IUPAC name of 3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine (CID 88704220) is 3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine.
What is the SMILES notation for 3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine?
The canonical SMILES for 3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine is CCCCc1ccccc1C(N)(CCCC)CCCC.CCCCn1c(=O)[nH]c(=O)oc1=O.
What is the InChIKey of 3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine?
The InChIKey is VBCAEXBTPQPIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N.C7H10N2O4/c1-4-7-12-17-13-10-11-14-18(17)19(20,15-8-5-2)16-9-6-3;1-2-3-4-9-5(10)8-6(11)13-7(9)12/h10-11,13-14H,4-9,12,15-16,20H2,1-3H3;2-4H2,1H3,(H,8,10,11).
What are the key properties of 3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine?
3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine has a molecular weight of 461.65 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,3,5-oxadiazinane-2,4,6-trione;5-(2-butylphenyl)nonan-5-amine is sourced from PubChem (CID 88704220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).