N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide

C26H36N2O2 — CID 70673919

IUPACN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C26H36N2O2/c1-19(2)17-26(29)27-22-9-7-20(8-10-22)11-14-28-15-12-21(13-16-28)24-18-30-25-6-4-3-5-23(24)25/h3-6,17-18,20-22H,7-16H2,1-2H3,(H,27,29)
InChIKeyAYQGEWALVNGKIC-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.64
Rot. Bonds6

About N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide

N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide (PubChem CID 70673919) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide
PubChem CID70673919
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC NameN-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C26H36N2O2/c1-19(2)17-26(29)27-22-9-7-20(8-10-22)11-14-28-15-12-21(13-16-28)24-18-30-25-6-4-3-5-23(24)25/h3-6,17-18,20-22H,7-16H2,1-2H3,(H,27,29)
InChIKeyAYQGEWALVNGKIC-UHFFFAOYSA-N
XLogP5.64
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11488952
(3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperidin-3-amine
CID 23647861
(E)-3-[4-[[2-(1-benzofuran-3-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
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CID 10384120
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N-{3-[2-(4-Phenyl-butyl)-benzofuran-4-yl]-propyl}-acetamide
CID 18522208
N-{3-[2-(4-Phenyl-butyl)-benzofuran-4-yl]-propyl}-butyramide
CID 18522267
[(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid
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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide?
The IUPAC name of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide (CID 70673919) is N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide?
The InChIKey is AYQGEWALVNGKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-19(2)17-26(29)27-22-9-7-20(8-10-22)11-14-28-15-12-21(13-16-28)24-18-30-25-6-4-3-5-23(24)25/h3-6,17-18,20-22H,7-16H2,1-2H3,(H,27,29).
What are the key properties of N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide?
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide has a molecular weight of 408.59 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-3-methylbut-2-enamide is sourced from PubChem (CID 70673919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).