2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid

C18H27N3O2 — CID 94743217

IUPAC2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid
SMILESCCC(CC)c1nc2cc(CC(=O)O)ccc2n1CCN(C)C
InChIInChI=1S/C18H27N3O2/c1-5-14(6-2)18-19-15-11-13(12-17(22)23)7-8-16(15)21(18)10-9-20(3)4/h7-8,11,14H,5-6,9-10,12H2,1-4H3,(H,22,23)
InChIKeyKDMSSIDTNFMCGR-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.13
Rot. Bonds8

About 2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid

2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid (PubChem CID 94743217) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid
PubChem CID94743217
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid
SMILESCCC(CC)c1nc2cc(CC(=O)O)ccc2n1CCN(C)C
InChIInChI=1S/C18H27N3O2/c1-5-14(6-2)18-19-15-11-13(12-17(22)23)7-8-16(15)21(18)10-9-20(3)4/h7-8,11,14H,5-6,9-10,12H2,1-4H3,(H,22,23)
InChIKeyKDMSSIDTNFMCGR-UHFFFAOYSA-N
XLogP3.13
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(dimethylamino)ethyl]-2-propan-2-ylbenzimidazol-5-yl]acetic acid
CID 82142232
1-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]ethanone
CID 82142245
2-[1-[2-(dimethylamino)ethyl]-2-propylbenzimidazol-5-yl]acetic acid
CID 82142230
2-(2-pentan-3-yl-1-propan-2-ylbenzimidazol-5-yl)acetic acid
CID 82142139
2-[2-(1-chloroethyl)-5-ethylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 82333823
2-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetic acid
CID 82142022
2-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylbenzimidazol-2-yl]acetic acid
CID 82333901
1-[1-[2-(dimethylamino)ethyl]-2-propan-2-ylbenzimidazol-5-yl]ethanone
CID 94743219
3-(5,6-difluoro-2-pentan-3-ylbenzimidazol-1-yl)propanoic acid
CID 62803527
2-[2-(1-chloroethyl)-5-propan-2-ylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 82334199
2-(1-ethyl-2-phenylbenzimidazol-5-yl)acetic acid
CID 82142076
5-(2-pentan-3-ylbenzimidazol-1-yl)pentanoic acid
CID 82150158

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid (CID 94743217) is 2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid is CCC(CC)c1nc2cc(CC(=O)O)ccc2n1CCN(C)C.
What is the InChIKey of 2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid?
The InChIKey is KDMSSIDTNFMCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-5-14(6-2)18-19-15-11-13(12-17(22)23)7-8-16(15)21(18)10-9-20(3)4/h7-8,11,14H,5-6,9-10,12H2,1-4H3,(H,22,23).
What are the key properties of 2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid?
2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid has a molecular weight of 317.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)ethyl]-2-pentan-3-ylbenzimidazol-5-yl]acetic acid is sourced from PubChem (CID 94743217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).