N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole

C44H51Cl2FN8O2 — CID 21275408

IUPACN-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole
SMILESCCN(CC)CCN(C(=O)c1ccc(-n2ccnc2)cc1)c1ccc(Cl)cc1.CCN(CC)CCN(C(=O)c1ccc(F)cc1)c1ccc(Cl)cc1.c1c[nH]cn1
InChIInChI=1S/C22H25ClN4O.C19H22ClFN2O.C3H4N2/c1-3-25(4-2)15-16-27(21-11-7-19(23)8-12-21)22(28)18-5-9-20(10-6-18)26-14-13-24-17-26;1-3-22(4-2)13-14-23(18-11-7-16(20)8-12-18)19(24)15-5-9-17(21)10-6-15;1-2-5-3-4-1/h5-14,17H,3-4,15-16H2,1-2H3;5-12H,3-4,13-14H2,1-2H3;1-3H,(H,4,5)
InChIKeyWPSWWVOKZSWHHE-UHFFFAOYSA-N
MW813.85 g/mol
LogP9.39
Rot. Bonds15

About N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole

N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole (PubChem CID 21275408) has the molecular formula C44H51Cl2FN8O2 and a molecular weight of 813.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole
PubChem CID21275408
Molecular FormulaC44H51Cl2FN8O2
Molecular Weight813.85 g/mol
Exact Mass812.35
IUPAC NameN-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole
SMILESCCN(CC)CCN(C(=O)c1ccc(-n2ccnc2)cc1)c1ccc(Cl)cc1.CCN(CC)CCN(C(=O)c1ccc(F)cc1)c1ccc(Cl)cc1.c1c[nH]cn1
InChIInChI=1S/C22H25ClN4O.C19H22ClFN2O.C3H4N2/c1-3-25(4-2)15-16-27(21-11-7-19(23)8-12-21)22(28)18-5-9-20(10-6-18)26-14-13-24-17-26;1-3-22(4-2)13-14-23(18-11-7-16(20)8-12-18)19(24)15-5-9-17(21)10-6-15;1-2-5-3-4-1/h5-14,17H,3-4,15-16H2,1-2H3;5-12H,3-4,13-14H2,1-2H3;1-3H,(H,4,5)
InChIKeyWPSWWVOKZSWHHE-UHFFFAOYSA-N
XLogP9.39
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.85
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole?
The IUPAC name of N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole (CID 21275408) is N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole.
What is the SMILES notation for N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole?
The canonical SMILES for N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole is CCN(CC)CCN(C(=O)c1ccc(-n2ccnc2)cc1)c1ccc(Cl)cc1.CCN(CC)CCN(C(=O)c1ccc(F)cc1)c1ccc(Cl)cc1.c1c[nH]cn1.
What is the InChIKey of N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole?
The InChIKey is WPSWWVOKZSWHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O.C19H22ClFN2O.C3H4N2/c1-3-25(4-2)15-16-27(21-11-7-19(23)8-12-21)22(28)18-5-9-20(10-6-18)26-14-13-24-17-26;1-3-22(4-2)13-14-23(18-11-7-16(20)8-12-18)19(24)15-5-9-17(21)10-6-15;1-2-5-3-4-1/h5-14,17H,3-4,15-16H2,1-2H3;5-12H,3-4,13-14H2,1-2H3;1-3H,(H,4,5).
What are the key properties of N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole?
N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole has a molecular weight of 813.85 g/mol, XLogP of 9.39, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-fluorobenzamide;N-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide;1H-imidazole is sourced from PubChem (CID 21275408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).