N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide

C30H25FN4O — CID 69490760

IUPACN-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide
SMILESCC(c1ccc(F)cc1)n1c(-c2cccc(C=CC(=O)Nc3ccccc3N)c2)nc2ccccc21
InChIInChI=1S/C30H25FN4O/c1-20(22-14-16-24(31)17-15-22)35-28-12-5-4-11-27(28)34-30(35)23-8-6-7-21(19-23)13-18-29(36)33-26-10-3-2-9-25(26)32/h2-20H,32H2,1H3,(H,33,36)
InChIKeyGSLZOMPASHOJBY-UHFFFAOYSA-N
MW476.56 g/mol
LogP6.69
Rot. Bonds6

About N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide (PubChem CID 69490760) has the molecular formula C30H25FN4O and a molecular weight of 476.56 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide
PubChem CID69490760
Molecular FormulaC30H25FN4O
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC NameN-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide
SMILESCC(c1ccc(F)cc1)n1c(-c2cccc(C=CC(=O)Nc3ccccc3N)c2)nc2ccccc21
InChIInChI=1S/C30H25FN4O/c1-20(22-14-16-24(31)17-15-22)35-28-12-5-4-11-27(28)34-30(35)23-8-6-7-21(19-23)13-18-29(36)33-26-10-3-2-9-25(26)32/h2-20H,32H2,1H3,(H,33,36)
InChIKeyGSLZOMPASHOJBY-UHFFFAOYSA-N
XLogP6.69
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide
CID 58787460
3-[3-[2,5-dimethyl-3-(1-phenylethyl)imidazol-4-yl]phenyl]-N-hydroxyprop-2-enamide
CID 72786372
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
(Z)-3-phenyl-N-[[1-(1-phenylethyl)benzimidazol-2-yl]methyl]prop-2-enamide
CID 16970769
(E)-3-(3-amino-4-fluorophenyl)-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39456289
N-[4-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]phenyl]benzamide
CID 73388672
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
(E)-3-[3-[1-(4-chlorophenyl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 10362929
3-(1-propan-2-ylbenzimidazol-2-yl)aniline
CID 4605444
N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide
CID 45255726
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39387255
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 9410111

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide (CID 69490760) is N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide is CC(c1ccc(F)cc1)n1c(-c2cccc(C=CC(=O)Nc3ccccc3N)c2)nc2ccccc21.
What is the InChIKey of N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide?
The InChIKey is GSLZOMPASHOJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O/c1-20(22-14-16-24(31)17-15-22)35-28-12-5-4-11-27(28)34-30(35)23-8-6-7-21(19-23)13-18-29(36)33-26-10-3-2-9-25(26)32/h2-20H,32H2,1H3,(H,33,36).
What are the key properties of N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide?
N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide has a molecular weight of 476.56 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[3-[1-[1-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 69490760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).