(E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide

C29H31N3O — CID 18888947

IUPAC(E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESCc1cc(C)c(C)c(Cn2c(CCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1C
InChIInChI=1S/C29H31N3O/c1-20-18-21(2)23(4)25(22(20)3)19-32-27-13-9-8-12-26(27)31-28(32)16-17-30-29(33)15-14-24-10-6-5-7-11-24/h5-15,18H,16-17,19H2,1-4H3,(H,30,33)/b15-14+
InChIKeyVXOGMBLXVYGTIR-CCEZHUSRSA-N
MW437.59 g/mol
LogP5.69
Rot. Bonds7

About (E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide

(E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 18888947) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is (E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
PubChem CID18888947
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name(E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESCc1cc(C)c(C)c(Cn2c(CCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1C
InChIInChI=1S/C29H31N3O/c1-20-18-21(2)23(4)25(22(20)3)19-32-27-13-9-8-12-26(27)31-28(32)16-17-30-29(33)15-14-24-10-6-5-7-11-24/h5-15,18H,16-17,19H2,1-4H3,(H,30,33)/b15-14+
InChIKeyVXOGMBLXVYGTIR-CCEZHUSRSA-N
XLogP5.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]but-2-enamide
CID 16980063
(E)-N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888843
(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888926
(E)-N-[2-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18888991
(E)-N-[2-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888803
(E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 18889083
(E)-N-[2-[1-(3-methylbutyl)benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18888810
(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978406
(E)-N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889339
(E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978402
(4S)-4-hydroxy-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]pentanamide
CID 40699037
(E)-N-[2-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889333

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide (CID 18888947) is (E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide is Cc1cc(C)c(C)c(Cn2c(CCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1C.
What is the InChIKey of (E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The InChIKey is VXOGMBLXVYGTIR-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H31N3O/c1-20-18-21(2)23(4)25(22(20)3)19-32-27-13-9-8-12-26(27)31-28(32)16-17-30-29(33)15-14-24-10-6-5-7-11-24/h5-15,18H,16-17,19H2,1-4H3,(H,30,33)/b15-14+.
What are the key properties of (E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
(E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 437.59 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 18888947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).