[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate

C27H27N3O3 — CID 23774111

IUPAC[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCCc1cccc(C)c1NC(=O)C(CC)OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C27H27N3O3/c1-4-18-13-9-10-17(3)24(18)30-26(31)23(5-2)33-27(32)20-14-15-21-22(16-20)29-25(28-21)19-11-7-6-8-12-19/h6-16,23H,4-5H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyQRTRJFNWYJAKTE-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.67
Rot. Bonds7

About [1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate

[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23774111) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is [1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
PubChem CID23774111
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCCc1cccc(C)c1NC(=O)C(CC)OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C27H27N3O3/c1-4-18-13-9-10-17(3)24(18)30-26(31)23(5-2)33-27(32)20-14-15-21-22(16-20)29-25(28-21)19-11-7-6-8-12-19/h6-16,23H,4-5H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyQRTRJFNWYJAKTE-UHFFFAOYSA-N
XLogP5.67
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972188
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831990
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972297
[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23774229
[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23972299
[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888195
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23999958
(1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23744910
[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23944281
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23999680
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23943934
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23915586

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (CID 23774111) is [1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is CCc1cccc(C)c1NC(=O)C(CC)OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of [1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The InChIKey is QRTRJFNWYJAKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-4-18-13-9-10-17(3)24(18)30-26(31)23(5-2)33-27(32)20-14-15-21-22(16-20)29-25(28-21)19-11-7-6-8-12-19/h6-16,23H,4-5H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of [1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23774111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).