(E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide

C30H25N3O2 — CID 58787440

IUPAC(E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide
SMILESCNC(=O)/C=C/c1cccc(-c2nc3ccccc3n2-c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C30H25N3O2/c1-31-29(34)19-14-22-10-7-11-24(20-22)30-32-27-12-5-6-13-28(27)33(30)25-15-17-26(18-16-25)35-21-23-8-3-2-4-9-23/h2-20H,21H2,1H3,(H,31,34)/b19-14+
InChIKeyDKUNSTMOMAFFJK-XMHGGMMESA-N
MW459.55 g/mol
LogP6.03
Rot. Bonds7

About (E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide

(E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide (PubChem CID 58787440) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide
PubChem CID58787440
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name(E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide
SMILESCNC(=O)/C=C/c1cccc(-c2nc3ccccc3n2-c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C30H25N3O2/c1-31-29(34)19-14-22-10-7-11-24(20-22)30-32-27-12-5-6-13-28(27)33(30)25-15-17-26(18-16-25)35-21-23-8-3-2-4-9-23/h2-20H,21H2,1H3,(H,31,34)/b19-14+
InChIKeyDKUNSTMOMAFFJK-XMHGGMMESA-N
XLogP6.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[1-(4-chlorophenyl)benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 10362929
(E)-3-[3-[1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-yl]phenyl]-N-methylprop-2-enamide
CID 58787460
N-hydroxy-3-[3-[1-(2-phenylethyl)benzimidazol-2-yl]phenyl]prop-2-enamide
CID 75226882
N-hydroxy-3-[3-[1-[2-(3-methoxyphenyl)ethyl]benzimidazol-2-yl]phenyl]prop-2-enamide
CID 87855611
methyl 6-[2-phenyl-3-(3-phenylmethoxyphenyl)benzimidazol-5-yl]oxyhexanoate
CID 67365250
2-(3-ethenylphenyl)-1-phenylbenzimidazole
CID 89265101
(E)-3-[3-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]phenyl]-N-hydroxyprop-2-enamide
CID 10408900
(E)-N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide
CID 10321659
N-hydroxy-3-[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]phenyl]prop-2-enamide
CID 91050731
(E)-N-hydroxy-3-[3-[1-(2-pyridin-4-ylethyl)benzimidazol-2-yl]phenyl]prop-2-enamide
CID 10362593
4-phenylmethoxy-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 6234109
(E)-N-hydroxy-3-[3-[4-methyl-5-phenyl-1-(2-phenylethyl)imidazol-2-yl]phenyl]prop-2-enamide
CID 11212396

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide (CID 58787440) is (E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide is CNC(=O)/C=C/c1cccc(-c2nc3ccccc3n2-c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of (E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide?
The InChIKey is DKUNSTMOMAFFJK-XMHGGMMESA-N. The full InChI is InChI=1S/C30H25N3O2/c1-31-29(34)19-14-22-10-7-11-24(20-22)30-32-27-12-5-6-13-28(27)33(30)25-15-17-26(18-16-25)35-21-23-8-3-2-4-9-23/h2-20H,21H2,1H3,(H,31,34)/b19-14+.
What are the key properties of (E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide?
(E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide has a molecular weight of 459.55 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-[3-[1-(4-phenylmethoxyphenyl)benzimidazol-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 58787440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).