phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate

C16H19N3O3 — CID 75412487

IUPACphenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate
SMILESCC(C)(C)CNC(=O)c1nc[nH]c1C(=O)Oc1ccccc1
InChIInChI=1S/C16H19N3O3/c1-16(2,3)9-17-14(20)12-13(19-10-18-12)15(21)22-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyRNFLLRTWWIQDSH-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.40
Rot. Bonds4

About phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate

phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate (PubChem CID 75412487) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namephenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate
PubChem CID75412487
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namephenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate
SMILESCC(C)(C)CNC(=O)c1nc[nH]c1C(=O)Oc1ccccc1
InChIInChI=1S/C16H19N3O3/c1-16(2,3)9-17-14(20)12-13(19-10-18-12)15(21)22-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyRNFLLRTWWIQDSH-UHFFFAOYSA-N
XLogP2.40
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate?
The IUPAC name of phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate (CID 75412487) is phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate is CC(C)(C)CNC(=O)c1nc[nH]c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate?
The InChIKey is RNFLLRTWWIQDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(2,3)9-17-14(20)12-13(19-10-18-12)15(21)22-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate?
phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(2,2-dimethylpropylcarbamoyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 75412487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).