tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate

C21H23N3O3 — CID 138377545

IUPACtert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate
SMILESCNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)27-19(25)11-14-5-8-16(9-6-14)24-13-23-17-12-15(20(26)22-4)7-10-18(17)24/h5-10,12-13H,11H2,1-4H3,(H,22,26)
InChIKeyUGTLDBJIOSYXRR-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate

tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate (PubChem CID 138377545) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate
PubChem CID138377545
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nametert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate
SMILESCNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)27-19(25)11-14-5-8-16(9-6-14)24-13-23-17-12-15(20(26)22-4)7-10-18(17)24/h5-10,12-13H,11H2,1-4H3,(H,22,26)
InChIKeyUGTLDBJIOSYXRR-UHFFFAOYSA-N
XLogP3.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dabigatran Etexilate
CID 135565674
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
CID 9578572
ethyl 3-(2-((4-(N-(hexyloxycarbonyl)carbamimidoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CID 6445226
Brd4770
CID 72193870
[1-(3-Methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
CID 3243760
Dabigatran Ethyl Ester
CID 446804
ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
1-Phenylbenzimidazole deriv. 72
CID 5328471
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 56653076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate (CID 138377545) is tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate is CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate?
The InChIKey is UGTLDBJIOSYXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-21(2,3)27-19(25)11-14-5-8-16(9-6-14)24-13-23-17-12-15(20(26)22-4)7-10-18(17)24/h5-10,12-13H,11H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate?
tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate has a molecular weight of 365.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-(methylcarbamoyl)benzimidazol-1-yl]phenyl]acetate is sourced from PubChem (CID 138377545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).