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

C22H29N5O5 — CID 154908951

IUPAC3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid
SMILESCc1nc(-c2cccc(C(=O)NCc3cncn3CC(C)C)c2)c(C)[nH]1.O=CO.O=CO
InChIInChI=1S/C20H25N5O.2CH2O2/c1-13(2)11-25-12-21-9-18(25)10-22-20(26)17-7-5-6-16(8-17)19-14(3)23-15(4)24-19;2*2-1-3/h5-9,12-13H,10-11H2,1-4H3,(H,22,26)(H,23,24);2*1H,(H,2,3)
InChIKeyHPSHQUJMIBODGQ-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.88
Rot. Bonds6

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

3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid (PubChem CID 154908951) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid.

Molecular Properties

Compound Name3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid
PubChem CID154908951
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid
SMILESCc1nc(-c2cccc(C(=O)NCc3cncn3CC(C)C)c2)c(C)[nH]1.O=CO.O=CO
InChIInChI=1S/C20H25N5O.2CH2O2/c1-13(2)11-25-12-21-9-18(25)10-22-20(26)17-7-5-6-16(8-17)19-14(3)23-15(4)24-19;2*2-1-3/h5-9,12-13H,10-11H2,1-4H3,(H,22,26)(H,23,24);2*1H,(H,2,3)
InChIKeyHPSHQUJMIBODGQ-UHFFFAOYSA-N
XLogP2.88
TPSA150.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(6-amino-2-pyridinyl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 119070135
3-(6-methoxypyridazin-3-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 118763050
6-fluoro-2-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]quinoline-4-carboxamide
CID 131894201
3-hydroxy-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]pyridine-4-carboxamide
CID 90649146
3-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]-N-[(3-ethylimidazol-4-yl)methyl]benzamide
CID 122557122
6-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 56702277
1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-[[3-(2-methylpropyl)imidazol-4-yl]methyl]urea
CID 91838916
4-(methoxymethyl)-5-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 118781171
N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 90651733
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[6-[(1S)-1-hydroxyethyl]-2-pyridinyl]benzamide
CID 125448562
3-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-N-[(1-propylimidazol-2-yl)methyl]benzamide
CID 122558606
2-[methyl(piperidin-4-yl)amino]-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]acetamide;dihydrochloride
CID 154909830

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid?
The IUPAC name of 3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid (CID 154908951) is 3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid.
What is the SMILES notation for 3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid?
The canonical SMILES for 3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid is Cc1nc(-c2cccc(C(=O)NCc3cncn3CC(C)C)c2)c(C)[nH]1.O=CO.O=CO.
What is the InChIKey of 3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid?
The InChIKey is HPSHQUJMIBODGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O.2CH2O2/c1-13(2)11-25-12-21-9-18(25)10-22-20(26)17-7-5-6-16(8-17)19-14(3)23-15(4)24-19;2*2-1-3/h5-9,12-13H,10-11H2,1-4H3,(H,22,26)(H,23,24);2*1H,(H,2,3).
What are the key properties of 3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid?
3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid has a molecular weight of 443.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1H-imidazol-4-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide;formic acid is sourced from PubChem (CID 154908951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).