methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate

C23H23N3O3 — CID 35348901

IUPACmethyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C23H23N3O3/c1-29-23(28)18-9-6-16(7-10-18)8-11-21(27)26-14-12-17(13-15-26)22-24-19-4-2-3-5-20(19)25-22/h2-11,17H,12-15H2,1H3,(H,24,25)/b11-8+
InChIKeyYTHZYSJIOJEGGA-DHZHZOJOSA-N
MW389.46 g/mol
LogP3.77
Rot. Bonds4

About methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate (PubChem CID 35348901) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate
PubChem CID35348901
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Namemethyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C23H23N3O3/c1-29-23(28)18-9-6-16(7-10-18)8-11-21(27)26-14-12-17(13-15-26)22-24-19-4-2-3-5-20(19)25-22/h2-11,17H,12-15H2,1H3,(H,24,25)/b11-8+
InChIKeyYTHZYSJIOJEGGA-DHZHZOJOSA-N
XLogP3.77
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 35348217
methyl 4-[(E)-3-(4-aminopiperidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 92922385
methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate
CID 58494549
(E)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 108756925
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-piperazin-1-ylmethanone
CID 142409937
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 33112285
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 35348252
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 33117061
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]octadecan-1-one
CID 108739547
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 108756945

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate (CID 35348901) is methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is YTHZYSJIOJEGGA-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-29-23(28)18-9-6-16(7-10-18)8-11-21(27)26-14-12-17(13-15-26)22-24-19-4-2-3-5-20(19)25-22/h2-11,17H,12-15H2,1H3,(H,24,25)/b11-8+.
What are the key properties of methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 389.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 35348901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).