tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate

C16H23N3O2 — CID 81455314

IUPACtert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate
SMILESCC(NCC(=O)OC(C)(C)C)c1nc2ccccc2n1C
InChIInChI=1S/C16H23N3O2/c1-11(17-10-14(20)21-16(2,3)4)15-18-12-8-6-7-9-13(12)19(15)5/h6-9,11,17H,10H2,1-5H3
InChIKeyZWOZBKUHQXLQTE-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate

tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate (PubChem CID 81455314) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate
PubChem CID81455314
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nametert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate
SMILESCC(NCC(=O)OC(C)(C)C)c1nc2ccccc2n1C
InChIInChI=1S/C16H23N3O2/c1-11(17-10-14(20)21-16(2,3)4)15-18-12-8-6-7-9-13(12)19(15)5/h6-9,11,17H,10H2,1-5H3
InChIKeyZWOZBKUHQXLQTE-UHFFFAOYSA-N
XLogP2.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102
N,2,2-trimethyl-3-[1-(1-methylbenzimidazol-2-yl)ethylamino]propanamide
CID 103917265
2,2-dimethyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751106
4,4-dimethyl-1-[1-(1-methylbenzimidazol-2-yl)ethylamino]pentan-2-ol
CID 103910844
2-methoxy-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 751110
N-[1-(1-methylbenzimidazol-2-yl)ethyl]butan-1-amine
CID 43192433
1,1-dimethyl-3-[2-[1-(1-methylbenzimidazol-2-yl)ethylamino]ethyl]urea
CID 83108527
methyl 2-[[(R)-(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]acetate
CID 99613603
N-methoxy-1-(1-methylbenzimidazol-2-yl)ethanamine
CID 82706490
4-[1-(1-methylbenzimidazol-2-yl)ethylamino]butan-1-ol
CID 106840769
(2S)-2-amino-3,3-dimethyl-N-[1-(1-methylbenzimidazol-2-yl)ethyl]butanamide
CID 119890012
2-(2-methoxyethylamino)-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 119890038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate?
The IUPAC name of tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate (CID 81455314) is tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate?
The canonical SMILES for tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate is CC(NCC(=O)OC(C)(C)C)c1nc2ccccc2n1C.
What is the InChIKey of tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate?
The InChIKey is ZWOZBKUHQXLQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(17-10-14(20)21-16(2,3)4)15-18-12-8-6-7-9-13(12)19(15)5/h6-9,11,17H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate?
tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate has a molecular weight of 289.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(1-methylbenzimidazol-2-yl)ethylamino]acetate is sourced from PubChem (CID 81455314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).