(E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide

C27H27FN6O4 — CID 25060844

IUPAC(E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)CCN(C)c1c([N+](=O)[O-])ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c12
InChIInChI=1S/C27H27FN6O4/c1-31(2)16-17-32(3)26-23(34(37)38)14-13-22-25(26)33(36)27(30-22)19-7-11-21(12-8-19)29-24(35)15-6-18-4-9-20(28)10-5-18/h4-15,36H,16-17H2,1-3H3,(H,29,35)/b15-6+
InChIKeyVYAITZWUJPMXPK-GIDUJCDVSA-N
MW518.55 g/mol
LogP4.64
Rot. Bonds9

About (E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 25060844) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is (E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID25060844
Molecular FormulaC27H27FN6O4
Molecular Weight518.55 g/mol
Exact Mass518.21
IUPAC Name(E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN(C)CCN(C)c1c([N+](=O)[O-])ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c12
InChIInChI=1S/C27H27FN6O4/c1-31(2)16-17-32(3)26-23(34(37)38)14-13-22-25(26)33(36)27(30-22)19-7-11-21(12-8-19)29-24(35)15-6-18-4-9-20(28)10-5-18/h4-15,36H,16-17H2,1-3H3,(H,29,35)/b15-6+
InChIKeyVYAITZWUJPMXPK-GIDUJCDVSA-N
XLogP4.64
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
(E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide
CID 25060842
2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid
CID 67068824
N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 68867137
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(E)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 874270
(E)-N-[4-(6-amino-1-hydroxybenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89209710
(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89231001
(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
N-(4-fluorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 26158897
2-[2-[4-[3-(4-acetylphenyl)prop-2-enoylamino]phenyl]-1-hydroxy-6-nitrobenzimidazol-4-yl]acetic acid
CID 67068817

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide (CID 25060844) is (E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide is CN(C)CCN(C)c1c([N+](=O)[O-])ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c12.
What is the InChIKey of (E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is VYAITZWUJPMXPK-GIDUJCDVSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-31(2)16-17-32(3)26-23(34(37)38)14-13-22-25(26)33(36)27(30-22)19-7-11-21(12-8-19)29-24(35)15-6-18-4-9-20(28)10-5-18/h4-15,36H,16-17H2,1-3H3,(H,29,35)/b15-6+.
What are the key properties of (E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 518.55 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 25060844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).