ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate

C22H25ClN3O3+ — CID 8829433

IUPACethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n([C@@H](C)C(=O)Nc1cccc(Cl)c1)c(C)[n+]2CC
InChIInChI=1S/C22H24ClN3O3/c1-5-25-15(4)26(14(3)21(27)24-18-9-7-8-17(23)13-18)20-12-16(10-11-19(20)25)22(28)29-6-2/h7-14H,5-6H2,1-4H3/p+1/t14-/m0/s1
InChIKeyPDJIOHKKQSLDEO-AWEZNQCLSA-O
MW414.91 g/mol
LogP4.29
Rot. Bonds6

About ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate

ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (PubChem CID 8829433) has the molecular formula C22H25ClN3O3+ and a molecular weight of 414.91 g/mol. Its IUPAC name is ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
PubChem CID8829433
Molecular FormulaC22H25ClN3O3+
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Nameethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n([C@@H](C)C(=O)Nc1cccc(Cl)c1)c(C)[n+]2CC
InChIInChI=1S/C22H24ClN3O3/c1-5-25-15(4)26(14(3)21(27)24-18-9-7-8-17(23)13-18)20-12-16(10-11-19(20)25)22(28)29-6-2/h7-14H,5-6H2,1-4H3/p+1/t14-/m0/s1
InChIKeyPDJIOHKKQSLDEO-AWEZNQCLSA-O
XLogP4.29
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829442
ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829585
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
CID 103929675

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (CID 8829433) is ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is CCOC(=O)c1ccc2c(c1)n([C@@H](C)C(=O)Nc1cccc(Cl)c1)c(C)[n+]2CC.
What is the InChIKey of ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is PDJIOHKKQSLDEO-AWEZNQCLSA-O. The full InChI is InChI=1S/C22H24ClN3O3/c1-5-25-15(4)26(14(3)21(27)24-18-9-7-8-17(23)13-18)20-12-16(10-11-19(20)25)22(28)29-6-2/h7-14H,5-6H2,1-4H3/p+1/t14-/m0/s1.
What are the key properties of ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 414.91 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 8829433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).