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

C30H33N3O2 — CID 16970846

IUPAC(Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
SMILESCC(C)(C)c1ccc(OCCCn2c(CNC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C30H33N3O2/c1-30(2,3)24-15-17-25(18-16-24)35-21-9-20-33-27-13-8-7-12-26(27)32-28(33)22-31-29(34)19-14-23-10-5-4-6-11-23/h4-8,10-19H,9,20-22H2,1-3H3,(H,31,34)/b19-14-
InChIKeyBRJMCJACZLXGNL-RGEXLXHISA-N
MW467.61 g/mol
LogP6.13
Rot. Bonds9

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

(Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 16970846) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
PubChem CID16970846
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name(Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
SMILESCC(C)(C)c1ccc(OCCCn2c(CNC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C30H33N3O2/c1-30(2,3)24-15-17-25(18-16-24)35-21-9-20-33-27-13-8-7-12-26(27)32-28(33)22-31-29(34)19-14-23-10-5-4-6-11-23/h4-8,10-19H,9,20-22H2,1-3H3,(H,31,34)/b19-14-
InChIKeyBRJMCJACZLXGNL-RGEXLXHISA-N
XLogP6.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970870
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972317
(Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970360
(Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970787
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006002
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
CID 16969578
N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
CID 17009076
(Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970813
N-[[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
CID 16972479
(Z)-N-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970757
(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888967
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975801

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (CID 16970846) is (Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is CC(C)(C)c1ccc(OCCCn2c(CNC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of (Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is BRJMCJACZLXGNL-RGEXLXHISA-N. The full InChI is InChI=1S/C30H33N3O2/c1-30(2,3)24-15-17-25(18-16-24)35-21-9-20-33-27-13-8-7-12-26(27)32-28(33)22-31-29(34)19-14-23-10-5-4-6-11-23/h4-8,10-19H,9,20-22H2,1-3H3,(H,31,34)/b19-14-.
What are the key properties of (Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?
(Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 467.61 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).