1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione

C12H21N3O3 — CID 112597893

IUPAC1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)N(C)CCCCN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C12H21N3O3/c1-9(2)14(3)6-4-5-7-15-11(17)8-10(16)13-12(15)18/h9H,4-8H2,1-3H3,(H,13,16,18)
InChIKeyZHMSLZYRQKYWBQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.58
Rot. Bonds6

About 1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione

1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione (PubChem CID 112597893) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione
PubChem CID112597893
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione
SMILESCC(C)N(C)CCCCN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C12H21N3O3/c1-9(2)14(3)6-4-5-7-15-11(17)8-10(16)13-12(15)18/h9H,4-8H2,1-3H3,(H,13,16,18)
InChIKeyZHMSLZYRQKYWBQ-UHFFFAOYSA-N
XLogP0.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione (CID 112597893) is 1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione is CC(C)N(C)CCCCN1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZHMSLZYRQKYWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-9(2)14(3)6-4-5-7-15-11(17)8-10(16)13-12(15)18/h9H,4-8H2,1-3H3,(H,13,16,18).
What are the key properties of 1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione?
1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 255.32 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl(propan-2-yl)amino]butyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112597893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).