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

C26H49N3O — CID 143623191

IUPACbut-1-ene;1-[(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.C=CCC
InChIInChI=1S/C22H41N3O.C4H8/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;1-3-4-2/h8,12-13,22H,9-11,14-18H2,1-7H3;3H,1,4H2,2H3/b19-8+,20-12+,21-13-;
InChIKeyDNAIBHLVLZPIGO-HDMFZTNKSA-N
MW419.70 g/mol
LogP5.36
Rot. Bonds11

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

but-1-ene;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 143623191) has the molecular formula C26H49N3O and a molecular weight of 419.70 g/mol. Its IUPAC name is but-1-ene;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 Namebut-1-ene;1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine
PubChem CID143623191
Molecular FormulaC26H49N3O
Molecular Weight419.70 g/mol
Exact Mass419.39
IUPAC Namebut-1-ene;1-[(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.C=CCC
InChIInChI=1S/C22H41N3O.C4H8/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;1-3-4-2/h8,12-13,22H,9-11,14-18H2,1-7H3;3H,1,4H2,2H3/b19-8+,20-12+,21-13-;
InChIKeyDNAIBHLVLZPIGO-HDMFZTNKSA-N
XLogP5.36
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 55.36
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

ethane;1-[3-[(3E,5Z)-8-piperidin-1-ylocta-3,5-dien-3-yl]oxypropyl]-3,6-dihydro-2H-pyridine
CID 142009191
ethane;ethene;N-[(E)-4-ethoxy-2-methylidenepent-3-enyl]-1-ethyl-N-methylpiperidin-4-amine
CID 143375785
ethane;ethene;N-[(E)-4-ethoxy-2-methylidenepent-3-enyl]-N,1-dimethylpiperidin-4-amine
CID 143375871
ethane;N-[(E)-4-ethoxy-2-methylidenepent-3-enyl]-1-ethylpiperidin-4-amine
CID 143376027
1-[3-[(3E,5Z)-8-piperidin-1-ylocta-3,5-dien-3-yl]oxypropyl]-3,6-dihydro-2H-pyridine
CID 142009192
N-[(E)-4-ethoxy-2-methylidenepent-3-enyl]-1-ethyl-N-methylpiperidin-4-amine
CID 143375786
N-[(E)-4-ethoxy-2-methylidenepent-3-enyl]-N,1-dimethylpiperidin-4-amine
CID 143375872
(2S,3E,4E)-2-ethyl-1-methyl-4-[1-(3-piperidin-1-ylpropoxy)propylidene]-3-prop-2-enylidenepiperidine
CID 143379942
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
N'-[(3E,5E)-6-ethoxy-1-piperidin-1-yl-3-[(Z)-prop-1-enyl]hepta-3,5-dien-2-yl]-N,N'-diethylethane-1,2-diamine
CID 144147429

Frequently Asked Questions

What is the IUPAC name of but-1-ene;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 but-1-ene;1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine (CID 143623191) is but-1-ene;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 but-1-ene;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 but-1-ene;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.C=CCC.
What is the InChIKey of but-1-ene;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 DNAIBHLVLZPIGO-HDMFZTNKSA-N. The full InChI is InChI=1S/C22H41N3O.C4H8/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;1-3-4-2/h8,12-13,22H,9-11,14-18H2,1-7H3;3H,1,4H2,2H3/b19-8+,20-12+,21-13-;.
What are the key properties of but-1-ene;1-[(2E,4E)-2-[(E)-but-2-en-2-yl]-5-[3-(dimethylamino)propoxy]hexa-2,4-dienyl]-N,N-dimethylpiperidin-3-amine?
but-1-ene;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 419.70 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;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 143623191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).