1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one

C14H29N3O4 — CID 104601095

IUPAC1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one
SMILESCCCCOCCOCCOCCN1CCCN(N)C1=O
InChIInChI=1S/C14H29N3O4/c1-2-3-8-19-10-12-21-13-11-20-9-7-16-5-4-6-17(15)14(16)18/h2-13,15H2,1H3
InChIKeyDNSPWQPTDOYNJH-UHFFFAOYSA-N
MW303.40 g/mol
LogP0.84
Rot. Bonds12

About 1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one

1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one (PubChem CID 104601095) has the molecular formula C14H29N3O4 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one
PubChem CID104601095
Molecular FormulaC14H29N3O4
Molecular Weight303.40 g/mol
Exact Mass303.22
IUPAC Name1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one
SMILESCCCCOCCOCCOCCN1CCCN(N)C1=O
InChIInChI=1S/C14H29N3O4/c1-2-3-8-19-10-12-21-13-11-20-9-7-16-5-4-6-17(15)14(16)18/h2-13,15H2,1H3
InChIKeyDNSPWQPTDOYNJH-UHFFFAOYSA-N
XLogP0.84
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one?
The IUPAC name of 1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one (CID 104601095) is 1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one is CCCCOCCOCCOCCN1CCCN(N)C1=O.
What is the InChIKey of 1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one?
The InChIKey is DNSPWQPTDOYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O4/c1-2-3-8-19-10-12-21-13-11-20-9-7-16-5-4-6-17(15)14(16)18/h2-13,15H2,1H3.
What are the key properties of 1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one?
1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one has a molecular weight of 303.40 g/mol, XLogP of 0.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,3-diazinan-2-one is sourced from PubChem (CID 104601095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).