N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide

C23H25N5O4 — CID 56551794

IUPACN-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCc1ccc(CN2CCC(O)CC2)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N5O4/c29-20-7-10-26(11-8-20)15-18-3-1-17(2-4-18)14-25-23(30)19-5-6-21(22(13-19)28(31)32)27-12-9-24-16-27/h1-6,9,12-13,16,20,29H,7-8,10-11,14-15H2,(H,25,30)
InChIKeyGAKLBIULPUOCQB-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.67
Rot. Bonds7

About N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide

N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 56551794) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID56551794
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC NameN-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NCc1ccc(CN2CCC(O)CC2)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N5O4/c29-20-7-10-26(11-8-20)15-18-3-1-17(2-4-18)14-25-23(30)19-5-6-21(22(13-19)28(31)32)27-12-9-24-16-27/h1-6,9,12-13,16,20,29H,7-8,10-11,14-15H2,(H,25,30)
InChIKeyGAKLBIULPUOCQB-UHFFFAOYSA-N
XLogP2.67
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585813
N-[(4-imidazol-1-ylphenyl)methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 92680753
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 48501783
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350
4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
CID 52707158
4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
CID 55801435
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39473460
N-[(2-imidazol-1-ylphenyl)methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 30390230
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide (CID 56551794) is N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide is O=C(NCc1ccc(CN2CCC(O)CC2)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is GAKLBIULPUOCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c29-20-7-10-26(11-8-20)15-18-3-1-17(2-4-18)14-25-23(30)19-5-6-21(22(13-19)28(31)32)27-12-9-24-16-27/h1-6,9,12-13,16,20,29H,7-8,10-11,14-15H2,(H,25,30).
What are the key properties of N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 435.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 56551794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).