4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid

C22H32N4O6 — CID 154909295

IUPAC4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid
SMILESCc1nc(-c2ccc(C(=O)NCCN3CCCC(CO)C3)cc2)c(C)[nH]1.O=CO.O=CO
InChIInChI=1S/C20H28N4O2.2CH2O2/c1-14-19(23-15(2)22-14)17-5-7-18(8-6-17)20(26)21-9-11-24-10-3-4-16(12-24)13-25;2*2-1-3/h5-8,16,25H,3-4,9-13H2,1-2H3,(H,21,26)(H,22,23);2*1H,(H,2,3)
InChIKeyWGHTVJWYUPNPMB-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.53
Rot. Bonds6

About 4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid

4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid (PubChem CID 154909295) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid.

Molecular Properties

Compound Name4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid
PubChem CID154909295
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Name4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid
SMILESCc1nc(-c2ccc(C(=O)NCCN3CCCC(CO)C3)cc2)c(C)[nH]1.O=CO.O=CO
InChIInChI=1S/C20H28N4O2.2CH2O2/c1-14-19(23-15(2)22-14)17-5-7-18(8-6-17)20(26)21-9-11-24-10-3-4-16(12-24)13-25;2*2-1-3/h5-8,16,25H,3-4,9-13H2,1-2H3,(H,21,26)(H,22,23);2*1H,(H,2,3)
InChIKeyWGHTVJWYUPNPMB-UHFFFAOYSA-N
XLogP1.53
TPSA155.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(2,4,5-trimethylphenyl)benzamide
CID 126428240
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 74239780
N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]quinoline-6-carboxamide
CID 124754325
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-1-benzothiophene-5-carboxamide
CID 70709796
N-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 125155025
N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 97454271
N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
CID 97135281
3-amino-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-phenyl-1H-pyrazole-5-carboxamide
CID 131945605
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-1,3-benzothiazole-5-carboxamide
CID 56754635
4-(3-fluorophenyl)-N-[3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 124754991
4-(3-fluorophenyl)-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 91841476
N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-1-methylimidazole-2-carboxamide
CID 125161884

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid?
The IUPAC name of 4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid (CID 154909295) is 4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid.
What is the SMILES notation for 4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid?
The canonical SMILES for 4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid is Cc1nc(-c2ccc(C(=O)NCCN3CCCC(CO)C3)cc2)c(C)[nH]1.O=CO.O=CO.
What is the InChIKey of 4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid?
The InChIKey is WGHTVJWYUPNPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.2CH2O2/c1-14-19(23-15(2)22-14)17-5-7-18(8-6-17)20(26)21-9-11-24-10-3-4-16(12-24)13-25;2*2-1-3/h5-8,16,25H,3-4,9-13H2,1-2H3,(H,21,26)(H,22,23);2*1H,(H,2,3).
What are the key properties of 4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid?
4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid has a molecular weight of 448.52 g/mol, XLogP of 1.53, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-1H-imidazol-4-yl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide;formic acid is sourced from PubChem (CID 154909295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).