N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide

C9H17N3O4 — CID 61023960

IUPACN-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide
SMILESNCCNC(=O)C(=O)NCC1COCCO1
InChIInChI=1S/C9H17N3O4/c10-1-2-11-8(13)9(14)12-5-7-6-15-3-4-16-7/h7H,1-6,10H2,(H,11,13)(H,12,14)
InChIKeyFYGUWSRWOYDWHB-UHFFFAOYSA-N
MW231.25 g/mol
LogP-2.41
Rot. Bonds4

About N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide

N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide (PubChem CID 61023960) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide
PubChem CID61023960
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC NameN-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide
SMILESNCCNC(=O)C(=O)NCC1COCCO1
InChIInChI=1S/C9H17N3O4/c10-1-2-11-8(13)9(14)12-5-7-6-15-3-4-16-7/h7H,1-6,10H2,(H,11,13)(H,12,14)
InChIKeyFYGUWSRWOYDWHB-UHFFFAOYSA-N
XLogP-2.41
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-2.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide?
The IUPAC name of N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide (CID 61023960) is N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide.
What is the SMILES notation for N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide?
The canonical SMILES for N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide is NCCNC(=O)C(=O)NCC1COCCO1.
What is the InChIKey of N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide?
The InChIKey is FYGUWSRWOYDWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c10-1-2-11-8(13)9(14)12-5-7-6-15-3-4-16-7/h7H,1-6,10H2,(H,11,13)(H,12,14).
What are the key properties of N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide?
N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide has a molecular weight of 231.25 g/mol, XLogP of -2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-(1,4-dioxan-2-ylmethyl)oxamide is sourced from PubChem (CID 61023960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).