1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine

C22H41N3O — CID 143623192

IUPAC1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine
SMILESC/C=C(C)/C(=C\C=C(/C)OCCCN(C)C)CN1CCCC(N(C)C)C1
InChIInChI=1S/C22H41N3O/c1-8-19(2)21(13-12-20(3)26-16-10-14-23(4)5)17-25-15-9-11-22(18-25)24(6)7/h8,12-13,22H,9-11,14-18H2,1-7H3/b19-8+,20-12+,21-13-
InChIKeyXFLYKPBBOFCOGS-AANKBTNCSA-N
MW363.59 g/mol
LogP3.78
Rot. Bonds10

About 1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine

1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine (PubChem CID 143623192) has the molecular formula C22H41N3O and a molecular weight of 363.59 g/mol. Its IUPAC name is 1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine.

Molecular Properties

Compound Name1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine
PubChem CID143623192
Molecular FormulaC22H41N3O
Molecular Weight363.59 g/mol
Exact Mass363.32
IUPAC Name1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine
SMILESC/C=C(C)/C(=C\C=C(/C)OCCCN(C)C)CN1CCCC(N(C)C)C1
InChIInChI=1S/C22H41N3O/c1-8-19(2)21(13-12-20(3)26-16-10-14-23(4)5)17-25-15-9-11-22(18-25)24(6)7/h8,12-13,22H,9-11,14-18H2,1-7H3/b19-8+,20-12+,21-13-
InChIKeyXFLYKPBBOFCOGS-AANKBTNCSA-N
XLogP3.78
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine?
The IUPAC name of 1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine (CID 143623192) is 1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine.
What is the SMILES notation for 1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine?
The canonical SMILES for 1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine is C/C=C(C)/C(=C\C=C(/C)OCCCN(C)C)CN1CCCC(N(C)C)C1.
What is the InChIKey of 1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine?
The InChIKey is XFLYKPBBOFCOGS-AANKBTNCSA-N. The full InChI is InChI=1S/C22H41N3O/c1-8-19(2)21(13-12-20(3)26-16-10-14-23(4)5)17-25-15-9-11-22(18-25)24(6)7/h8,12-13,22H,9-11,14-18H2,1-7H3/b19-8+,20-12+,21-13-.
What are the key properties of 1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine?
1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine has a molecular weight of 363.59 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine is sourced from PubChem (CID 143623192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).