N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide

C9H12N4O2 — CID 106717415

IUPACN-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide
SMILESN#CCCNC(=O)Cn1cnc(CO)c1
InChIInChI=1S/C9H12N4O2/c10-2-1-3-11-9(15)5-13-4-8(6-14)12-7-13/h4,7,14H,1,3,5-6H2,(H,11,15)
InChIKeyTVACDPFFRLGBJB-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.59
Rot. Bonds5

About N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide

N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide (PubChem CID 106717415) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide
PubChem CID106717415
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC NameN-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide
SMILESN#CCCNC(=O)Cn1cnc(CO)c1
InChIInChI=1S/C9H12N4O2/c10-2-1-3-11-9(15)5-13-4-8(6-14)12-7-13/h4,7,14H,1,3,5-6H2,(H,11,15)
InChIKeyTVACDPFFRLGBJB-UHFFFAOYSA-N
XLogP-0.59
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.59
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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Related Compounds

2-(4-aminoimidazol-1-yl)-N-(2-cyanoethyl)acetamide
CID 165473943
2-[4-(hydroxymethyl)imidazol-1-yl]-N-(3-methylbutyl)acetamide
CID 106717474
N-(cyanomethyl)-2-[4-[2-(ethylamino)ethyl]imidazol-1-yl]acetamide
CID 79985506
2-[4-(aminomethyl)pyrazol-1-yl]-N-(2-cyanoethyl)acetamide
CID 63253370
2-[4-(aminomethyl)imidazol-1-yl]-N-ethylacetamide
CID 106718094
N-(2-methoxyethyl)-2-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]acetamide
CID 106720510
2-[4-(hydroxymethyl)imidazol-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 106717295
N-(2-cyanoethyl)-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
CID 47138375
N-(3-methylbutyl)-2-[4-[(propan-2-ylamino)methyl]imidazol-1-yl]acetamide
CID 106719405
N-(2-cyanoethyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 116626783
N-(2-cyanoethyl)-2-(2-oxopyrimidin-1-yl)acetamide
CID 115580749
N-butyl-2-[4-[(propan-2-ylamino)methyl]imidazol-1-yl]acetamide
CID 106719404

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide (CID 106717415) is N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide is N#CCCNC(=O)Cn1cnc(CO)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide?
The InChIKey is TVACDPFFRLGBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c10-2-1-3-11-9(15)5-13-4-8(6-14)12-7-13/h4,7,14H,1,3,5-6H2,(H,11,15).
What are the key properties of N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide?
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide has a molecular weight of 208.22 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]acetamide is sourced from PubChem (CID 106717415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).