2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate

C14H15N3O3 — CID 70168955

IUPAC2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate
SMILESCc1[nH]c(C(N)=O)nc1C(=O)OCCc1ccccc1
InChIInChI=1S/C14H15N3O3/c1-9-11(17-13(16-9)12(15)18)14(19)20-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,15,18)(H,16,17)
InChIKeyXVMAMJFXSTUCOO-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.22
Rot. Bonds5

About 2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate

2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 70168955) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate
PubChem CID70168955
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate
SMILESCc1[nH]c(C(N)=O)nc1C(=O)OCCc1ccccc1
InChIInChI=1S/C14H15N3O3/c1-9-11(17-13(16-9)12(15)18)14(19)20-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,15,18)(H,16,17)
InChIKeyXVMAMJFXSTUCOO-UHFFFAOYSA-N
XLogP1.22
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of 2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate (CID 70168955) is 2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for 2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for 2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate is Cc1[nH]c(C(N)=O)nc1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is XVMAMJFXSTUCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-11(17-13(16-9)12(15)18)14(19)20-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of 2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate?
2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-carbamoyl-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 70168955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).