4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid

C19H21N3O4 — CID 56918210

IUPAC4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(n2cnc3ccccc32)CCN(Cc2ccc(CO)o2)CC1
InChIInChI=1S/C19H21N3O4/c23-12-15-6-5-14(26-15)11-21-9-7-19(8-10-21,18(24)25)22-13-20-16-3-1-2-4-17(16)22/h1-6,13,23H,7-12H2,(H,24,25)
InChIKeyNYNSTBRNOHZUOY-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.20
Rot. Bonds5

About 4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid

4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 56918210) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid
PubChem CID56918210
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(n2cnc3ccccc32)CCN(Cc2ccc(CO)o2)CC1
InChIInChI=1S/C19H21N3O4/c23-12-15-6-5-14(26-15)11-21-9-7-19(8-10-21,18(24)25)22-13-20-16-3-1-2-4-17(16)22/h1-6,13,23H,7-12H2,(H,24,25)
InChIKeyNYNSTBRNOHZUOY-UHFFFAOYSA-N
XLogP2.20
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzimidazol-1-yl)-1-[(1-methylindol-2-yl)methyl]piperidine-4-carboxylic acid
CID 70760784
4-(benzimidazol-1-yl)-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 56894969
4-(benzimidazol-1-yl)-1-(furan-3-carbonyl)piperidine-4-carboxylic acid
CID 56901275
4-(benzimidazol-1-yl)-1-(3-fluoro-2-pyridinyl)piperidine-4-carboxylic acid
CID 56907712
4-(benzimidazol-1-yl)-1-(1-phenyltetrazol-5-yl)piperidine-4-carboxylic acid
CID 70772086
4-(benzimidazol-1-yl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid
CID 70714870
4-(2-fluorophenoxy)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid
CID 56882724
[5-(azocan-1-ylmethyl)furan-2-yl]methanol
CID 115879764
[6-[[5-(hydroxymethyl)furan-2-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 118755961
[5-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)furan-2-yl]methanol
CID 56917105
1-[(5-ethylfuran-2-yl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 65064757
3-amino-1-[[5-(1-methylbenzimidazol-2-yl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56719056

Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid (CID 56918210) is 4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1(n2cnc3ccccc32)CCN(Cc2ccc(CO)o2)CC1.
What is the InChIKey of 4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is NYNSTBRNOHZUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-12-15-6-5-14(26-15)11-21-9-7-19(8-10-21,18(24)25)22-13-20-16-3-1-2-4-17(16)22/h1-6,13,23H,7-12H2,(H,24,25).
What are the key properties of 4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid?
4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56918210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).