2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid

C20H29N3O2 — CID 162800085

IUPAC2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
SMILESCC(C)CN1CCC(CC(=O)O)C(Cc2nc3ccccc3n2C)C1
InChIInChI=1S/C20H29N3O2/c1-14(2)12-23-9-8-15(11-20(24)25)16(13-23)10-19-21-17-6-4-5-7-18(17)22(19)3/h4-7,14-16H,8-13H2,1-3H3,(H,24,25)
InChIKeyABCQVKAPBWXPMV-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.18
Rot. Bonds6

About 2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid

2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid (PubChem CID 162800085) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
PubChem CID162800085
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
SMILESCC(C)CN1CCC(CC(=O)O)C(Cc2nc3ccccc3n2C)C1
InChIInChI=1S/C20H29N3O2/c1-14(2)12-23-9-8-15(11-20(24)25)16(13-23)10-19-21-17-6-4-5-7-18(17)22(19)3/h4-7,14-16H,8-13H2,1-3H3,(H,24,25)
InChIKeyABCQVKAPBWXPMV-UHFFFAOYSA-N
XLogP3.18
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid (CID 162800085) is 2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid is CC(C)CN1CCC(CC(=O)O)C(Cc2nc3ccccc3n2C)C1.
What is the InChIKey of 2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid?
The InChIKey is ABCQVKAPBWXPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14(2)12-23-9-8-15(11-20(24)25)16(13-23)10-19-21-17-6-4-5-7-18(17)22(19)3/h4-7,14-16H,8-13H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid?
2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid has a molecular weight of 343.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 162800085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).