tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate

C20H23N3O2 — CID 139827245

IUPACtert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(Cc2ccccc2)nc2cc(N)ccc21
InChIInChI=1S/C20H23N3O2/c1-20(2,3)25-19(24)13-23-17-10-9-15(21)12-16(17)22-18(23)11-14-7-5-4-6-8-14/h4-10,12H,11,13,21H2,1-3H3
InChIKeyQYUWZLIGPKYZBS-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate

tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate (PubChem CID 139827245) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate
PubChem CID139827245
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Nametert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(Cc2ccccc2)nc2cc(N)ccc21
InChIInChI=1S/C20H23N3O2/c1-20(2,3)25-19(24)13-23-17-10-9-15(21)12-16(17)22-18(23)11-14-7-5-4-6-8-14/h4-10,12H,11,13,21H2,1-3H3
InChIKeyQYUWZLIGPKYZBS-UHFFFAOYSA-N
XLogP3.55
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 110885675
tert-butyl N-(7-amino-4-benzyl-3-oxoquinoxalin-2-yl)carbamate
CID 170748768
tert-butyl 2-[5-[benzyl-(2-fluorobenzoyl)amino]-2-propylbenzimidazol-1-yl]acetate
CID 67199918
3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid
CID 22464938
2-benzyl-1-cyclopropylbenzimidazol-5-amine
CID 82486059
2-[2-[(2-benzylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]acetamide
CID 46784670
benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate
CID 22612542
2-(2-benzylbenzimidazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 16995636
tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate
CID 126705572
tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate
CID 140526436
2-(2-benzylbenzimidazol-1-yl)-N,N-bis(2-methylpropyl)acetamide
CID 16995629
3-[5-amino-2-(2-phenylethyl)benzimidazol-1-yl]propan-1-ol
CID 43912233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate (CID 139827245) is tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1c(Cc2ccccc2)nc2cc(N)ccc21.
What is the InChIKey of tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate?
The InChIKey is QYUWZLIGPKYZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-20(2,3)25-19(24)13-23-17-10-9-15(21)12-16(17)22-18(23)11-14-7-5-4-6-8-14/h4-10,12H,11,13,21H2,1-3H3.
What are the key properties of tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate?
tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate has a molecular weight of 337.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-amino-2-benzylbenzimidazol-1-yl)acetate is sourced from PubChem (CID 139827245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).