N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide

C25H31N3O2 — CID 16980297

IUPACN-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1nc2ccccc2n1CCCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C25H31N3O2/c1-4-19(3)20-11-13-21(14-12-20)30-18-8-17-28-23-10-7-6-9-22(23)27-24(28)15-16-26-25(29)5-2/h5-7,9-14,19H,2,4,8,15-18H2,1,3H3,(H,26,29)
InChIKeyYZZJVZWQEJSPHP-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.86
Rot. Bonds11

About N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide

N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 16980297) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
PubChem CID16980297
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1nc2ccccc2n1CCCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C25H31N3O2/c1-4-19(3)20-11-13-21(14-12-20)30-18-8-17-28-23-10-7-6-9-22(23)27-24(28)15-16-26-25(29)5-2/h5-7,9-14,19H,2,4,8,15-18H2,1,3H3,(H,26,29)
InChIKeyYZZJVZWQEJSPHP-UHFFFAOYSA-N
XLogP4.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.86
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

N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992280
N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986766
N-[2-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
CID 16974762
N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
CID 16986308
(Z)-N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986189
N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide
CID 16971002
N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970065
N-[2-(1-butylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980207
N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide
CID 16990013
N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide
CID 16981018
N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980216
N-[2-(1-dodecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980217

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide (CID 16980297) is N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide is C=CC(=O)NCCc1nc2ccccc2n1CCCOc1ccc(C(C)CC)cc1.
What is the InChIKey of N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The InChIKey is YZZJVZWQEJSPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-19(3)20-11-13-21(14-12-20)30-18-8-17-28-23-10-7-6-9-22(23)27-24(28)15-16-26-25(29)5-2/h5-7,9-14,19H,2,4,8,15-18H2,1,3H3,(H,26,29).
What are the key properties of N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 405.54 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16980297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).