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

C23H25N3O3 — CID 16986212

IUPACethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCCNC(=O)/C=C\c2ccccc2)nc2ccccc21
InChIInChI=1S/C23H25N3O3/c1-2-29-23(28)17-26-20-12-7-6-11-19(20)25-21(26)13-8-16-24-22(27)15-14-18-9-4-3-5-10-18/h3-7,9-12,14-15H,2,8,13,16-17H2,1H3,(H,24,27)/b15-14-
InChIKeyCIAGOFUBXHCPMM-PFONDFGASA-N
MW391.47 g/mol
LogP3.36
Rot. Bonds9

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

ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate (PubChem CID 16986212) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate
PubChem CID16986212
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(CCCNC(=O)/C=C\c2ccccc2)nc2ccccc21
InChIInChI=1S/C23H25N3O3/c1-2-29-23(28)17-26-20-12-7-6-11-19(20)25-21(26)13-8-16-24-22(27)15-14-18-9-4-3-5-10-18/h3-7,9-12,14-15H,2,8,13,16-17H2,1H3,(H,24,27)/b15-14-
InChIKeyCIAGOFUBXHCPMM-PFONDFGASA-N
XLogP3.36
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(1-phenacylbenzimidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 16986215
(Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986199
ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16992335
(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888926
ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate
CID 16987010
(Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986216
(E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18889027
(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888967
(E)-N-[2-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888803
ethyl 2-[2-[3-[[2-(4-phenylphenyl)acetyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16985981
(E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 18889083
(E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate (CID 16986212) is ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate is CCOC(=O)Cn1c(CCCNC(=O)/C=C\c2ccccc2)nc2ccccc21.
What is the InChIKey of ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate?
The InChIKey is CIAGOFUBXHCPMM-PFONDFGASA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-29-23(28)17-26-20-12-7-6-11-19(20)25-21(26)13-8-16-24-22(27)15-14-18-9-4-3-5-10-18/h3-7,9-12,14-15H,2,8,13,16-17H2,1H3,(H,24,27)/b15-14-.
What are the key properties of ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate?
ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate has a molecular weight of 391.47 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16986212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).