(E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide

C25H29N3O2 — CID 16992830

IUPAC(E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
SMILESCC(=O)C(C)n1c(CCCCCNC(=O)/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C25H29N3O2/c1-19(20(2)29)28-23-14-9-8-13-22(23)27-24(28)15-7-4-10-18-26-25(30)17-16-21-11-5-3-6-12-21/h3,5-6,8-9,11-14,16-17,19H,4,7,10,15,18H2,1-2H3,(H,26,30)/b17-16+
InChIKeyIRAVQOGIECMHEB-WUKNDPDISA-N
MW403.53 g/mol
LogP4.73
Rot. Bonds10

About (E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide

(E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (PubChem CID 16992830) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
PubChem CID16992830
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
SMILESCC(=O)C(C)n1c(CCCCCNC(=O)/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C25H29N3O2/c1-19(20(2)29)28-23-14-9-8-13-22(23)27-24(28)15-7-4-10-18-26-25(30)17-16-21-11-5-3-6-12-21/h3,5-6,8-9,11-14,16-17,19H,4,7,10,15,18H2,1-2H3,(H,26,30)/b17-16+
InChIKeyIRAVQOGIECMHEB-WUKNDPDISA-N
XLogP4.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.73
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

(E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992718
(E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992726
(E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18889027
(E)-N-[5-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992712
(E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992812
(Z)-3-phenyl-N-[[1-(1-phenylethyl)benzimidazol-2-yl]methyl]prop-2-enamide
CID 16970769
(E)-N-[5-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992815
(Z)-N-[3-(1-phenacylbenzimidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 16986215
(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888926
(E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992701
(E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992751
(E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992780

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (CID 16992830) is (E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is CC(=O)C(C)n1c(CCCCCNC(=O)/C=C/c2ccccc2)nc2ccccc21.
What is the InChIKey of (E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?
The InChIKey is IRAVQOGIECMHEB-WUKNDPDISA-N. The full InChI is InChI=1S/C25H29N3O2/c1-19(20(2)29)28-23-14-9-8-13-22(23)27-24(28)15-7-4-10-18-26-25(30)17-16-21-11-5-3-6-12-21/h3,5-6,8-9,11-14,16-17,19H,4,7,10,15,18H2,1-2H3,(H,26,30)/b17-16+.
What are the key properties of (E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?
(E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide has a molecular weight of 403.53 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[1-(3-oxobutan-2-yl)benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16992830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).