N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide

C9H15N3O3 — CID 61023152

IUPACN-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide
SMILESN#CCNC(=O)CNCC1COCCO1
InChIInChI=1S/C9H15N3O3/c10-1-2-12-9(13)6-11-5-8-7-14-3-4-15-8/h8,11H,2-7H2,(H,12,13)
InChIKeyUPCLRUWLYWTHHZ-UHFFFAOYSA-N
MW213.24 g/mol
LogP-1.37
Rot. Bonds5

About N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide

N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide (PubChem CID 61023152) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide
PubChem CID61023152
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC NameN-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide
SMILESN#CCNC(=O)CNCC1COCCO1
InChIInChI=1S/C9H15N3O3/c10-1-2-12-9(13)6-11-5-8-7-14-3-4-15-8/h8,11H,2-7H2,(H,12,13)
InChIKeyUPCLRUWLYWTHHZ-UHFFFAOYSA-N
XLogP-1.37
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide (CID 61023152) is N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide is N#CCNC(=O)CNCC1COCCO1.
What is the InChIKey of N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide?
The InChIKey is UPCLRUWLYWTHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c10-1-2-12-9(13)6-11-5-8-7-14-3-4-15-8/h8,11H,2-7H2,(H,12,13).
What are the key properties of N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide?
N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide has a molecular weight of 213.24 g/mol, XLogP of -1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(1,4-dioxan-2-ylmethylamino)acetamide is sourced from PubChem (CID 61023152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).