2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide

C26H39N3O2 — CID 162700250

IUPAC2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C26H39N3O2/c1-6-7-14-26(27-19(2)30,24(31)28-25(3,4)5)22-12-15-29(16-13-22)23-17-20-10-8-9-11-21(20)18-23/h6,8-11,22-23H,1,7,12-18H2,2-5H3,(H,27,30)(H,28,31)
InChIKeyQEWMIDCKZRFHRQ-UHFFFAOYSA-N
MW425.62 g/mol
LogP3.62
Rot. Bonds7

About 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide

2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide (PubChem CID 162700250) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide.

Molecular Properties

Compound Name2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide
PubChem CID162700250
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C2Cc3ccccc3C2)CC1
InChIInChI=1S/C26H39N3O2/c1-6-7-14-26(27-19(2)30,24(31)28-25(3,4)5)22-12-15-29(16-13-22)23-17-20-10-8-9-11-21(20)18-23/h6,8-11,22-23H,1,7,12-18H2,2-5H3,(H,27,30)(H,28,31)
InChIKeyQEWMIDCKZRFHRQ-UHFFFAOYSA-N
XLogP3.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide?
The IUPAC name of 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide (CID 162700250) is 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide.
What is the SMILES notation for 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide?
The canonical SMILES for 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide is C=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)C1CCN(C2Cc3ccccc3C2)CC1.
What is the InChIKey of 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide?
The InChIKey is QEWMIDCKZRFHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-6-7-14-26(27-19(2)30,24(31)28-25(3,4)5)22-12-15-29(16-13-22)23-17-20-10-8-9-11-21(20)18-23/h6,8-11,22-23H,1,7,12-18H2,2-5H3,(H,27,30)(H,28,31).
What are the key properties of 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide?
2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide has a molecular weight of 425.62 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]hex-5-enamide is sourced from PubChem (CID 162700250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).