ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate

C20H27N3O2 — CID 171340298

IUPACethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate
SMILESCCCN1CCC(c2nc3c(C=CC(=O)OCC)cccc3[nH]2)CC1
InChIInChI=1S/C20H27N3O2/c1-3-12-23-13-10-16(11-14-23)20-21-17-7-5-6-15(19(17)22-20)8-9-18(24)25-4-2/h5-9,16H,3-4,10-14H2,1-2H3,(H,21,22)
InChIKeyJITDLDGTZHBHFK-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.73
Rot. Bonds6

About ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate

ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate (PubChem CID 171340298) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate
PubChem CID171340298
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Nameethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate
SMILESCCCN1CCC(c2nc3c(C=CC(=O)OCC)cccc3[nH]2)CC1
InChIInChI=1S/C20H27N3O2/c1-3-12-23-13-10-16(11-14-23)20-21-17-7-5-6-15(19(17)22-20)8-9-18(24)25-4-2/h5-9,16H,3-4,10-14H2,1-2H3,(H,21,22)
InChIKeyJITDLDGTZHBHFK-UHFFFAOYSA-N
XLogP3.73
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate (CID 171340298) is ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate is CCCN1CCC(c2nc3c(C=CC(=O)OCC)cccc3[nH]2)CC1.
What is the InChIKey of ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate?
The InChIKey is JITDLDGTZHBHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-12-23-13-10-16(11-14-23)20-21-17-7-5-6-15(19(17)22-20)8-9-18(24)25-4-2/h5-9,16H,3-4,10-14H2,1-2H3,(H,21,22).
What are the key properties of ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate?
ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate has a molecular weight of 341.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1-propylpiperidin-4-yl)-1H-benzimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 171340298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).