(Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide

C28H29N3O — CID 16970787

IUPAC(Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
SMILESCC(C)(C)c1ccc(Cn2c(CNC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O/c1-28(2,3)23-16-13-22(14-17-23)20-31-25-12-8-7-11-24(25)30-26(31)19-29-27(32)18-15-21-9-5-4-6-10-21/h4-18H,19-20H2,1-3H3,(H,29,32)/b18-15-
InChIKeyGMSRGPDTOHGXHD-SDXDJHTJSA-N
MW423.56 g/mol
LogP5.71
Rot. Bonds6

About (Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide

(Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 16970787) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is (Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
PubChem CID16970787
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name(Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
SMILESCC(C)(C)c1ccc(Cn2c(CNC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O/c1-28(2,3)23-16-13-22(14-17-23)20-31-25-12-8-7-11-24(25)30-26(31)19-29-27(32)18-15-21-9-5-4-6-10-21/h4-18H,19-20H2,1-3H3,(H,29,32)/b18-15-
InChIKeyGMSRGPDTOHGXHD-SDXDJHTJSA-N
XLogP5.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.71
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

(Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970846
(Z)-N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970750
(Z)-3-phenyl-N-[[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16970796
(Z)-N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970778
(E)-N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888843
(Z)-N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970757
(Z)-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970879
(Z)-N-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970891
(Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986158
N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide
CID 16968441
(Z)-3-phenyl-N-[[1-(1-phenylethyl)benzimidazol-2-yl]methyl]prop-2-enamide
CID 16970769
(E)-N-[3-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888922

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (CID 16970787) is (Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is CC(C)(C)c1ccc(Cn2c(CNC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of (Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is GMSRGPDTOHGXHD-SDXDJHTJSA-N. The full InChI is InChI=1S/C28H29N3O/c1-28(2,3)23-16-13-22(14-17-23)20-31-25-12-8-7-11-24(25)30-26(31)19-29-27(32)18-15-21-9-5-4-6-10-21/h4-18H,19-20H2,1-3H3,(H,29,32)/b18-15-.
What are the key properties of (Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
(Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 423.56 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).