[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C24H21ClN4O3 — CID 23774229

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C24H21ClN4O3/c1-3-20(23(30)29-21-11-9-17(25)13-26-21)32-24(31)16-8-10-18-19(12-16)28-22(27-18)15-6-4-14(2)5-7-15/h4-13,20H,3H2,1-2H3,(H,27,28)(H,26,29,30)
InChIKeyASORAKAMIPZGSY-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.16
Rot. Bonds6

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23774229) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23774229
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C24H21ClN4O3/c1-3-20(23(30)29-21-11-9-17(25)13-26-21)32-24(31)16-8-10-18-19(12-16)28-22(27-18)15-6-4-14(2)5-7-15/h4-13,20H,3H2,1-2H3,(H,27,28)(H,26,29,30)
InChIKeyASORAKAMIPZGSY-UHFFFAOYSA-N
XLogP5.16
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888195
[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972188
[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23774111
(1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23744910
[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23972299
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23860117
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831990
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23944281
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23773806
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802927

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23774229) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is CCC(OC(=O)c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is ASORAKAMIPZGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-3-20(23(30)29-21-11-9-17(25)13-26-21)32-24(31)16-8-10-18-19(12-16)28-22(27-18)15-6-4-14(2)5-7-15/h4-13,20H,3H2,1-2H3,(H,27,28)(H,26,29,30).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 448.91 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23774229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).