N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide

C27H27FN4O2 — CID 4030007

IUPACN-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)c2nc3ccccc3n2CC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H27FN4O2/c1-18-7-11-21(12-8-18)27(34)30-19(2)26-31-23-5-3-4-6-24(23)32(26)17-25(33)29-16-15-20-9-13-22(28)14-10-20/h3-14,19H,15-17H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyDTUUNQKLLRYZJE-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.33
Rot. Bonds8

About N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide

N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide (PubChem CID 4030007) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
PubChem CID4030007
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC NameN-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)c2nc3ccccc3n2CC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H27FN4O2/c1-18-7-11-21(12-8-18)27(34)30-19(2)26-31-23-5-3-4-6-24(23)32(26)17-25(33)29-16-15-20-9-13-22(28)14-10-20/h3-14,19H,15-17H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyDTUUNQKLLRYZJE-UHFFFAOYSA-N
XLogP4.33
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-[2-oxo-2-(2-phenylethylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 4001792
4-chloro-N-[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009491
4-methyl-N-[1-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967208
4-fluoro-N-[(1R)-1-(1-propylbenzimidazol-2-yl)ethyl]benzamide
CID 751168
4-chloro-N-[1-[1-[2-(4-methylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17029611
N-[1-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 5109311
4-fluoro-N-[(1S)-1-(1-prop-2-enylbenzimidazol-2-yl)ethyl]benzamide
CID 751224
N-[1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965407
N-[1-[1-[2-oxo-2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17029637
N-[1-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17029665
N-[1-[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 17029694
4-fluoro-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 751122

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide (CID 4030007) is N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C)c2nc3ccccc3n2CC(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide?
The InChIKey is DTUUNQKLLRYZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-18-7-11-21(12-8-18)27(34)30-19(2)26-31-23-5-3-4-6-24(23)32(26)17-25(33)29-16-15-20-9-13-22(28)14-10-20/h3-14,19H,15-17H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide?
N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide has a molecular weight of 458.54 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 4030007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).