(Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

C28H28N4O2 — CID 16986199

IUPAC(Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESCN(C(=O)Cn1c(CCCNC(=O)/C=C\c2ccccc2)nc2ccccc21)c1ccccc1
InChIInChI=1S/C28H28N4O2/c1-31(23-13-6-3-7-14-23)28(34)21-32-25-16-9-8-15-24(25)30-26(32)17-10-20-29-27(33)19-18-22-11-4-2-5-12-22/h2-9,11-16,18-19H,10,17,20-21H2,1H3,(H,29,33)/b19-18-
InChIKeyMKDZGIWCLDFBRT-HNENSFHCSA-N
MW452.56 g/mol
LogP4.46
Rot. Bonds9

About (Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

(Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 16986199) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
PubChem CID16986199
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name(Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESCN(C(=O)Cn1c(CCCNC(=O)/C=C\c2ccccc2)nc2ccccc21)c1ccccc1
InChIInChI=1S/C28H28N4O2/c1-31(23-13-6-3-7-14-23)28(34)21-32-25-16-9-8-15-24(25)30-26(32)17-10-20-29-27(33)19-18-22-11-4-2-5-12-22/h2-9,11-16,18-19H,10,17,20-21H2,1H3,(H,29,33)/b19-18-
InChIKeyMKDZGIWCLDFBRT-HNENSFHCSA-N
XLogP4.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.46
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'}

Analyze (Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986212
(Z)-N-[3-(1-phenacylbenzimidazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 16986215
(Z)-N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 16986216
2,2-dimethyl-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]propanamide
CID 16981517
(E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18889027
(E)-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888926
2-[2-(3-hydroxypropyl)benzimidazol-1-yl]-N-methyl-N-phenylacetamide
CID 16995539
4-fluoro-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 16984537
(E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992718
(E)-N-[5-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992812
(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888967
(E)-N-[3-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888922

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (CID 16986199) is (Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is CN(C(=O)Cn1c(CCCNC(=O)/C=C\c2ccccc2)nc2ccccc21)c1ccccc1.
What is the InChIKey of (Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The InChIKey is MKDZGIWCLDFBRT-HNENSFHCSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-31(23-13-6-3-7-14-23)28(34)21-32-25-16-9-8-15-24(25)30-26(32)17-10-20-29-27(33)19-18-22-11-4-2-5-12-22/h2-9,11-16,18-19H,10,17,20-21H2,1H3,(H,29,33)/b19-18-.
What are the key properties of (Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
(Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 452.56 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[1-[2-(N-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16986199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).