2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide

C13H21N5O — CID 62223247

IUPAC2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide
SMILESCC(C)(C)NCc1nccn1CC(=O)NCCC#N
InChIInChI=1S/C13H21N5O/c1-13(2,3)17-9-11-15-7-8-18(11)10-12(19)16-6-4-5-14/h7-8,17H,4,6,9-10H2,1-3H3,(H,16,19)
InChIKeyDREFCAWTXDCHMC-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.80
Rot. Bonds6

About 2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide

2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide (PubChem CID 62223247) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide
PubChem CID62223247
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide
SMILESCC(C)(C)NCc1nccn1CC(=O)NCCC#N
InChIInChI=1S/C13H21N5O/c1-13(2,3)17-9-11-15-7-8-18(11)10-12(19)16-6-4-5-14/h7-8,17H,4,6,9-10H2,1-3H3,(H,16,19)
InChIKeyDREFCAWTXDCHMC-UHFFFAOYSA-N
XLogP0.80
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide (CID 62223247) is 2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide is CC(C)(C)NCc1nccn1CC(=O)NCCC#N.
What is the InChIKey of 2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide?
The InChIKey is DREFCAWTXDCHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-13(2,3)17-9-11-15-7-8-18(11)10-12(19)16-6-4-5-14/h7-8,17H,4,6,9-10H2,1-3H3,(H,16,19).
What are the key properties of 2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide?
2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide has a molecular weight of 263.34 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(tert-butylamino)methyl]imidazol-1-yl]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 62223247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).