ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate

C13H13FN4O3 — CID 43002854

IUPACethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1cncn1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O3/c1-2-21-13(20)17-16-12(19)11-7-15-8-18(11)10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H,16,19)(H,17,20)
InChIKeyUYSNYGIXDXHSBO-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.40
Rot. Bonds3

About ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate

ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate (PubChem CID 43002854) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate
PubChem CID43002854
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Nameethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)c1cncn1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O3/c1-2-21-13(20)17-16-12(19)11-7-15-8-18(11)10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H,16,19)(H,17,20)
InChIKeyUYSNYGIXDXHSBO-UHFFFAOYSA-N
XLogP1.40
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 5092120
2-methoxyethyl 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 55475099
N-(3-aminobutyl)-3-(4-fluorophenyl)imidazole-4-carboxamide;dihydrochloride
CID 119495560
3-(4-fluorophenyl)-N'-[2-(2-fluorophenyl)acetyl]imidazole-4-carbohydrazide
CID 17474621
3-(4-fluorophenyl)-N'-[4-(methylsulfonylmethyl)benzoyl]imidazole-4-carbohydrazide
CID 9418541
N-(4-fluorophenyl)-2-[2-[2-[3-(4-fluorophenyl)imidazole-4-carbonyl]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 25437345
3-(4-fluorophenyl)-N'-[(3S)-3-phenylbutanoyl]imidazole-4-carbohydrazide
CID 40591024
N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 9158171
N'-(2-benzylsulfanylacetyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 9418556
N'-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 9418539
5-fluoro-N'-[3-(4-fluorophenyl)imidazole-4-carbonyl]-1H-indole-2-carbohydrazide
CID 39983929
3-(4-fluorophenyl)-N'-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]imidazole-4-carbohydrazide
CID 9418537

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate?
The IUPAC name of ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate (CID 43002854) is ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate?
The canonical SMILES for ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate is CCOC(=O)NNC(=O)c1cncn1-c1ccc(F)cc1.
What is the InChIKey of ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate?
The InChIKey is UYSNYGIXDXHSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-2-21-13(20)17-16-12(19)11-7-15-8-18(11)10-5-3-9(14)4-6-10/h3-8H,2H2,1H3,(H,16,19)(H,17,20).
What are the key properties of ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate?
ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate has a molecular weight of 292.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-(4-fluorophenyl)imidazole-4-carbonyl]amino]carbamate is sourced from PubChem (CID 43002854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).