propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate

C23H25N3O3 — CID 16970414

IUPACpropan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1c(C(C)NC(=O)/C=C\c2ccccc2)nc2ccccc21
InChIInChI=1S/C23H25N3O3/c1-16(2)29-22(28)15-26-20-12-8-7-11-19(20)25-23(26)17(3)24-21(27)14-13-18-9-5-4-6-10-18/h4-14,16-17H,15H2,1-3H3,(H,24,27)/b14-13-
InChIKeyVYENUHXTNRDFMF-YPKPFQOOSA-N
MW391.47 g/mol
LogP3.88
Rot. Bonds7

About propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate

propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate (PubChem CID 16970414) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate
PubChem CID16970414
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namepropan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1c(C(C)NC(=O)/C=C\c2ccccc2)nc2ccccc21
InChIInChI=1S/C23H25N3O3/c1-16(2)29-22(28)15-26-20-12-8-7-11-19(20)25-23(26)17(3)24-21(27)14-13-18-9-5-4-6-10-18/h4-14,16-17H,15H2,1-3H3,(H,24,27)/b14-13-
InChIKeyVYENUHXTNRDFMF-YPKPFQOOSA-N
XLogP3.88
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[1-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 16970269
(Z)-N-[1-(1-dodecylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 16970279
(Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970291
(Z)-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970375
(Z)-N-[1-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970378
(Z)-3-phenyl-N-[1-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970387
propan-2-yl 2-[2-(1-phenoxyethyl)benzimidazol-1-yl]acetate
CID 16998895
(Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970293
(Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970360
(Z)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970339
N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969986
propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 16995330

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate (CID 16970414) is propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate is CC(C)OC(=O)Cn1c(C(C)NC(=O)/C=C\c2ccccc2)nc2ccccc21.
What is the InChIKey of propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate?
The InChIKey is VYENUHXTNRDFMF-YPKPFQOOSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16(2)29-22(28)15-26-20-12-8-7-11-19(20)25-23(26)17(3)24-21(27)14-13-18-9-5-4-6-10-18/h4-14,16-17H,15H2,1-3H3,(H,24,27)/b14-13-.
What are the key properties of propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate?
propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate has a molecular weight of 391.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[1-[[(Z)-3-phenylprop-2-enoyl]amino]ethyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16970414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).