[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate

C16H18ClN3O3 — CID 56795104

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
SMILESCC(OC(=O)c1cnc(C(C)C)[nH]1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H18ClN3O3/c1-9(2)14-18-8-13(20-14)16(22)23-10(3)15(21)19-12-6-4-5-11(17)7-12/h4-10H,1-3H3,(H,18,20)(H,19,21)
InChIKeyURWLCLPSENROHU-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.37
Rot. Bonds5

About [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate (PubChem CID 56795104) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
PubChem CID56795104
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
SMILESCC(OC(=O)c1cnc(C(C)C)[nH]1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C16H18ClN3O3/c1-9(2)14-18-8-13(20-14)16(22)23-10(3)15(21)19-12-6-4-5-11(17)7-12/h4-10H,1-3H3,(H,18,20)(H,19,21)
InChIKeyURWLCLPSENROHU-UHFFFAOYSA-N
XLogP3.37
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
CID 95635835
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545630
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385582
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2515263
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999720
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597437
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2548709
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2363250
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2105485
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23831769

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate (CID 56795104) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate is CC(OC(=O)c1cnc(C(C)C)[nH]1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate?
The InChIKey is URWLCLPSENROHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-9(2)14-18-8-13(20-14)16(22)23-10(3)15(21)19-12-6-4-5-11(17)7-12/h4-10H,1-3H3,(H,18,20)(H,19,21).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 56795104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).