[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate

C16H18ClN3O4 — CID 4785233

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate
SMILESCCn1ccnc1C(=O)OC(C)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C16H18ClN3O4/c1-4-20-8-7-18-14(20)16(22)24-10(2)15(21)19-12-9-11(17)5-6-13(12)23-3/h5-10H,4H2,1-3H3,(H,19,21)
InChIKeySTUYOPRFSHWROR-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.75
Rot. Bonds6

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate (PubChem CID 4785233) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate
PubChem CID4785233
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate
SMILESCCn1ccnc1C(=O)OC(C)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C16H18ClN3O4/c1-4-20-8-7-18-14(20)16(22)24-10(2)15(21)19-12-9-11(17)5-6-13(12)23-3/h5-10H,4H2,1-3H3,(H,19,21)
InChIKeySTUYOPRFSHWROR-UHFFFAOYSA-N
XLogP2.75
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602739
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953599
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 42969587

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate (CID 4785233) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate is CCn1ccnc1C(=O)OC(C)C(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate?
The InChIKey is STUYOPRFSHWROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-4-20-8-7-18-14(20)16(22)24-10(2)15(21)19-12-9-11(17)5-6-13(12)23-3/h5-10H,4H2,1-3H3,(H,19,21).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate has a molecular weight of 351.79 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylimidazole-2-carboxylate is sourced from PubChem (CID 4785233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).