2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide

C31H49N3O — CID 89209971

IUPAC2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide
SMILESC/C=C\C=C(\NC(=O)CC1CCN(CCN(C2=CC=CCC2)C2CC=CCC2)CC1)C(C)C(C)C
InChIInChI=1S/C31H49N3O/c1-5-6-17-30(26(4)25(2)3)32-31(35)24-27-18-20-33(21-19-27)22-23-34(28-13-9-7-10-14-28)29-15-11-8-12-16-29/h5-9,11,13,17,25-27,29H,10,12,14-16,18-24H2,1-4H3,(H,32,35)/b6-5-,30-17+
InChIKeyTWDMLRFGKNKRPH-ASYANAGJSA-N
MW479.75 g/mol
LogP6.60
Rot. Bonds11

About 2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide

2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide (PubChem CID 89209971) has the molecular formula C31H49N3O and a molecular weight of 479.75 g/mol. Its IUPAC name is 2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide
PubChem CID89209971
Molecular FormulaC31H49N3O
Molecular Weight479.75 g/mol
Exact Mass479.39
IUPAC Name2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide
SMILESC/C=C\C=C(\NC(=O)CC1CCN(CCN(C2=CC=CCC2)C2CC=CCC2)CC1)C(C)C(C)C
InChIInChI=1S/C31H49N3O/c1-5-6-17-30(26(4)25(2)3)32-31(35)24-27-18-20-33(21-19-27)22-23-34(28-13-9-7-10-14-28)29-15-11-8-12-16-29/h5-9,11,13,17,25-27,29H,10,12,14-16,18-24H2,1-4H3,(H,32,35)/b6-5-,30-17+
InChIKeyTWDMLRFGKNKRPH-ASYANAGJSA-N
XLogP6.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide?
The IUPAC name of 2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide (CID 89209971) is 2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide.
What is the SMILES notation for 2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide?
The canonical SMILES for 2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide is C/C=C\C=C(\NC(=O)CC1CCN(CCN(C2=CC=CCC2)C2CC=CCC2)CC1)C(C)C(C)C.
What is the InChIKey of 2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide?
The InChIKey is TWDMLRFGKNKRPH-ASYANAGJSA-N. The full InChI is InChI=1S/C31H49N3O/c1-5-6-17-30(26(4)25(2)3)32-31(35)24-27-18-20-33(21-19-27)22-23-34(28-13-9-7-10-14-28)29-15-11-8-12-16-29/h5-9,11,13,17,25-27,29H,10,12,14-16,18-24H2,1-4H3,(H,32,35)/b6-5-,30-17+.
What are the key properties of 2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide?
2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide has a molecular weight of 479.75 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[cyclohexa-1,3-dien-1-yl(cyclohex-3-en-1-yl)amino]ethyl]piperidin-4-yl]-N-[(4E,6Z)-2,3-dimethylocta-4,6-dien-4-yl]acetamide is sourced from PubChem (CID 89209971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).