2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid

C23H25N3O4 — CID 162799605

IUPAC2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCC(CC(=O)O)C(Cc3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C23H25N3O4/c1-30-18-8-6-15(7-9-18)23(29)26-11-10-16(13-22(27)28)17(14-26)12-21-24-19-4-2-3-5-20(19)25-21/h2-9,16-17H,10-14H2,1H3,(H,24,25)(H,27,28)
InChIKeyKWHVMJPDJPUMKE-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.37
Rot. Bonds6

About 2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid

2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid (PubChem CID 162799605) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
PubChem CID162799605
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc(C(=O)N2CCC(CC(=O)O)C(Cc3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C23H25N3O4/c1-30-18-8-6-15(7-9-18)23(29)26-11-10-16(13-22(27)28)17(14-26)12-21-24-19-4-2-3-5-20(19)25-21/h2-9,16-17H,10-14H2,1H3,(H,24,25)(H,27,28)
InChIKeyKWHVMJPDJPUMKE-UHFFFAOYSA-N
XLogP3.37
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 125418739
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-methylpiperidin-4-yl]acetic acid;hydrochloride
CID 172884192
2-[1-(cyclopropanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162800056
2-[(3R,4S)-3-(1H-benzimidazol-2-ylmethyl)-1-(cyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 125418732
2-[1-(cyclopentanecarbonyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 162832400
2-[3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-propan-2-ylpiperidin-4-yl]acetic acid
CID 162799921
2-[1-hexanoyl-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 163006073
2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetic acid
CID 125416975
2-[(3R,4S)-1-(cyclopropylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125416733
2-[1-(4-methoxybenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 74576810
2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
CID 125417766
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid (CID 162799605) is 2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid is COc1ccc(C(=O)N2CCC(CC(=O)O)C(Cc3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is KWHVMJPDJPUMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-30-18-8-6-15(7-9-18)23(29)26-11-10-16(13-22(27)28)17(14-26)12-21-24-19-4-2-3-5-20(19)25-21/h2-9,16-17H,10-14H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid?
2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 407.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 162799605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).