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

C20H29N3O2 — CID 162799746

IUPAC2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
SMILESCc1ccc2nc(CC3CN(CC(C)C)CCC3CC(=O)O)[nH]c2c1
InChIInChI=1S/C20H29N3O2/c1-13(2)11-23-7-6-15(10-20(24)25)16(12-23)9-19-21-17-5-4-14(3)8-18(17)22-19/h4-5,8,13,15-16H,6-7,9-12H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyJFGZRSWEMJNYIA-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.48
Rot. Bonds6

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

2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid (PubChem CID 162799746) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
PubChem CID162799746
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid
SMILESCc1ccc2nc(CC3CN(CC(C)C)CCC3CC(=O)O)[nH]c2c1
InChIInChI=1S/C20H29N3O2/c1-13(2)11-23-7-6-15(10-20(24)25)16(12-23)9-19-21-17-5-4-14(3)8-18(17)22-19/h4-5,8,13,15-16H,6-7,9-12H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyJFGZRSWEMJNYIA-UHFFFAOYSA-N
XLogP3.48
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
CID 162801473
2-[1-[(3-fluorophenyl)methyl]-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162799986
2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid;hydrochloride
CID 146118536
2-[(3R,4S)-1-hexanoyl-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125417991
2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125416733
2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 163058422
2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid
CID 162799921
2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 125416975
2-[1-(cyclopropanecarbonyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800121
2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800056

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid (CID 162799746) is 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid is Cc1ccc2nc(CC3CN(CC(C)C)CCC3CC(=O)O)[nH]c2c1.
What is the InChIKey of 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid?
The InChIKey is JFGZRSWEMJNYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13(2)11-23-7-6-15(10-20(24)25)16(12-23)9-19-21-17-5-4-14(3)8-18(17)22-19/h4-5,8,13,15-16H,6-7,9-12H2,1-3H3,(H,21,22)(H,24,25).
What are the key properties of 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid?
2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid has a molecular weight of 343.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 162799746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).