2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid

C19H27N3O3 — CID 162799921

IUPAC2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid
SMILESCOc1ccc2nc(CC3CN(C(C)C)CCC3CC(=O)O)[nH]c2c1
InChIInChI=1S/C19H27N3O3/c1-12(2)22-7-6-13(9-19(23)24)14(11-22)8-18-20-16-5-4-15(25-3)10-17(16)21-18/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyKZYOLJGTALSQES-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.94
Rot. Bonds6

About 2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid

2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid (PubChem CID 162799921) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid
PubChem CID162799921
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid
SMILESCOc1ccc2nc(CC3CN(C(C)C)CCC3CC(=O)O)[nH]c2c1
InChIInChI=1S/C19H27N3O3/c1-12(2)22-7-6-13(9-19(23)24)14(11-22)8-18-20-16-5-4-15(25-3)10-17(16)21-18/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,20,21)(H,23,24)
InChIKeyKZYOLJGTALSQES-UHFFFAOYSA-N
XLogP2.94
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800056
2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125416733
2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
CID 125417766
2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162832400
2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 125416975
2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 163058422
2-[1-hexanoyl-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 163006073
2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 162799605
2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
CID 162799746
2-[1-benzyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799248
2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
CID 125416778
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid (CID 162799921) is 2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid is COc1ccc2nc(CC3CN(C(C)C)CCC3CC(=O)O)[nH]c2c1.
What is the InChIKey of 2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid?
The InChIKey is KZYOLJGTALSQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(2)22-7-6-13(9-19(23)24)14(11-22)8-18-20-16-5-4-15(25-3)10-17(16)21-18/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,20,21)(H,23,24).
What are the key properties of 2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid?
2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid has a molecular weight of 345.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 162799921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).