2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid

C21H29N3O3 — CID 162801473

IUPAC2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
SMILESCc1ccc2nc(CC3CN(C4CCOCC4)CCC3CC(=O)O)[nH]c2c1
InChIInChI=1S/C21H29N3O3/c1-14-2-3-18-19(10-14)23-20(22-18)11-16-13-24(17-5-8-27-9-6-17)7-4-15(16)12-21(25)26/h2-3,10,15-17H,4-9,11-13H2,1H3,(H,22,23)(H,25,26)
InChIKeyUKEJMTPCTQVIDV-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.01
Rot. Bonds5

About 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid

2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid (PubChem CID 162801473) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
PubChem CID162801473
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
SMILESCc1ccc2nc(CC3CN(C4CCOCC4)CCC3CC(=O)O)[nH]c2c1
InChIInChI=1S/C21H29N3O3/c1-14-2-3-18-19(10-14)23-20(22-18)11-16-13-24(17-5-8-27-9-6-17)7-4-15(16)12-21(25)26/h2-3,10,15-17H,4-9,11-13H2,1H3,(H,22,23)(H,25,26)
InChIKeyUKEJMTPCTQVIDV-UHFFFAOYSA-N
XLogP3.01
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid (CID 162801473) is 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid is Cc1ccc2nc(CC3CN(C4CCOCC4)CCC3CC(=O)O)[nH]c2c1.
What is the InChIKey of 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid?
The InChIKey is UKEJMTPCTQVIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14-2-3-18-19(10-14)23-20(22-18)11-16-13-24(17-5-8-27-9-6-17)7-4-15(16)12-21(25)26/h2-3,10,15-17H,4-9,11-13H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid?
2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid has a molecular weight of 371.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 162801473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).