[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate

C17H15N3O3 — CID 23773440

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C17H15N3O3/c1-11-2-5-13(6-3-11)20-16(21)9-23-17(22)12-4-7-14-15(8-12)19-10-18-14/h2-8,10H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyGYHDBYPVLFKDNI-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.67
Rot. Bonds4

About [2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate (PubChem CID 23773440) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
PubChem CID23773440
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C17H15N3O3/c1-11-2-5-13(6-3-11)20-16(21)9-23-17(22)12-4-7-14-15(8-12)19-10-18-14/h2-8,10H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyGYHDBYPVLFKDNI-UHFFFAOYSA-N
XLogP2.67
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3H-benzimidazol-5-yl)-2-(4-methylphenoxy)acetamide
CID 110724326
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23887686
[2-(4-methylanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744301
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677351
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-(4-methylanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23773443
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23831399
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
[2-(4-acetamidoanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677388
[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23859936

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate (CID 23773440) is [2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
The InChIKey is GYHDBYPVLFKDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-2-5-13(6-3-11)20-16(21)9-23-17(22)12-4-7-14-15(8-12)19-10-18-14/h2-8,10H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23773440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).