[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C22H25N3O3 — CID 4654829

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)NC(C)C(C)C)ccc2n1-c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-14(2)15(3)23-21(26)13-28-22(27)17-10-11-20-19(12-17)24-16(4)25(20)18-8-6-5-7-9-18/h5-12,14-15H,13H2,1-4H3,(H,23,26)
InChIKeyZTNNFWYALCMNJH-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.65
Rot. Bonds6

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 4654829) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID4654829
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)NC(C)C(C)C)ccc2n1-c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-14(2)15(3)23-21(26)13-28-22(27)17-10-11-20-19(12-17)24-16(4)25(20)18-8-6-5-7-9-18/h5-12,14-15H,13H2,1-4H3,(H,23,26)
InChIKeyZTNNFWYALCMNJH-UHFFFAOYSA-N
XLogP3.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 4654829) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)OCC(=O)NC(C)C(C)C)ccc2n1-c1ccccc1.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is ZTNNFWYALCMNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14(2)15(3)23-21(26)13-28-22(27)17-10-11-20-19(12-17)24-16(4)25(20)18-8-6-5-7-9-18/h5-12,14-15H,13H2,1-4H3,(H,23,26).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 4654829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).