(2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine

C26H42N4O — CID 168921921

IUPAC(2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine
SMILESC=C/C=C(\C=C/C)C(/N)=C/C(C)=N/C(=C\C(C)N(CCC)CCC=C)N1CCOCC1
InChIInChI=1S/C26H42N4O/c1-7-11-15-29(14-10-4)23(6)21-26(30-16-18-31-19-17-30)28-22(5)20-25(27)24(12-8-2)13-9-3/h7-9,12-13,20-21,23H,1-2,10-11,14-19,27H2,3-6H3/b13-9-,24-12+,25-20-,26-21+,28-22+
InChIKeyRUHJHQVEUASDJL-BQPNUENHSA-N
MW426.65 g/mol
LogP4.83
Rot. Bonds13

About (2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine

(2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine (PubChem CID 168921921) has the molecular formula C26H42N4O and a molecular weight of 426.65 g/mol. Its IUPAC name is (2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine.

Molecular Properties

Compound Name(2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine
PubChem CID168921921
Molecular FormulaC26H42N4O
Molecular Weight426.65 g/mol
Exact Mass426.34
IUPAC Name(2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine
SMILESC=C/C=C(\C=C/C)C(/N)=C/C(C)=N/C(=C\C(C)N(CCC)CCC=C)N1CCOCC1
InChIInChI=1S/C26H42N4O/c1-7-11-15-29(14-10-4)23(6)21-26(30-16-18-31-19-17-30)28-22(5)20-25(27)24(12-8-2)13-9-3/h7-9,12-13,20-21,23H,1-2,10-11,14-19,27H2,3-6H3/b13-9-,24-12+,25-20-,26-21+,28-22+
InChIKeyRUHJHQVEUASDJL-BQPNUENHSA-N
XLogP4.83
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine?
The IUPAC name of (2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine (CID 168921921) is (2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine.
What is the SMILES notation for (2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine?
The canonical SMILES for (2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine is C=C/C=C(\C=C/C)C(/N)=C/C(C)=N/C(=C\C(C)N(CCC)CCC=C)N1CCOCC1.
What is the InChIKey of (2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine?
The InChIKey is RUHJHQVEUASDJL-BQPNUENHSA-N. The full InChI is InChI=1S/C26H42N4O/c1-7-11-15-29(14-10-4)23(6)21-26(30-16-18-31-19-17-30)28-22(5)20-25(27)24(12-8-2)13-9-3/h7-9,12-13,20-21,23H,1-2,10-11,14-19,27H2,3-6H3/b13-9-,24-12+,25-20-,26-21+,28-22+.
What are the key properties of (2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine?
(2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine has a molecular weight of 426.65 g/mol, XLogP of 4.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5E)-2-[(Z)-3-[but-3-enyl(propyl)amino]-1-morpholin-4-ylbut-1-enyl]imino-5-[(Z)-prop-1-enyl]octa-3,5,7-trien-4-amine is sourced from PubChem (CID 168921921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).