N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide

C25H30FN3O3 — CID 55452675

IUPACN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(c2ccc(F)cc2)c2nccn2C)cc1OC
InChIInChI=1S/C25H30FN3O3/c1-4-5-6-7-16-32-21-13-10-19(17-22(21)31-3)25(30)28-23(24-27-14-15-29(24)2)18-8-11-20(26)12-9-18/h8-15,17,23H,4-7,16H2,1-3H3,(H,28,30)
InChIKeyLHWQOFVJEGJGGY-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.05
Rot. Bonds11

About N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide

N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide (PubChem CID 55452675) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide
PubChem CID55452675
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC NameN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(c2ccc(F)cc2)c2nccn2C)cc1OC
InChIInChI=1S/C25H30FN3O3/c1-4-5-6-7-16-32-21-13-10-19(17-22(21)31-3)25(30)28-23(24-27-14-15-29(24)2)18-8-11-20(26)12-9-18/h8-15,17,23H,4-7,16H2,1-3H3,(H,28,30)
InChIKeyLHWQOFVJEGJGGY-UHFFFAOYSA-N
XLogP5.05
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 46516165
3-(diethylsulfamoyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 42922984
3,4-dimethoxy-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46528524
4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 25350304
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dimethylbenzamide
CID 25367440
4-fluoro-N-[[(4-fluorobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 18839438
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxybenzamide
CID 46631561
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-ethoxy-4-propoxybenzamide
CID 27034768
3,5-dichloro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 42921444
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-diethoxybenzamide
CID 27034467
4-fluoro-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51269372
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 25388837

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide?
The IUPAC name of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide (CID 55452675) is N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide?
The canonical SMILES for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide is CCCCCCOc1ccc(C(=O)NC(c2ccc(F)cc2)c2nccn2C)cc1OC.
What is the InChIKey of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide?
The InChIKey is LHWQOFVJEGJGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-4-5-6-7-16-32-21-13-10-19(17-22(21)31-3)25(30)28-23(24-27-14-15-29(24)2)18-8-11-20(26)12-9-18/h8-15,17,23H,4-7,16H2,1-3H3,(H,28,30).
What are the key properties of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide?
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide has a molecular weight of 439.53 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide is sourced from PubChem (CID 55452675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).