2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene

C18H33Cl2N3O — CID 142172201

IUPAC2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene
SMILESC/C=C(Cl)\C(Cl)=C/CC(CN)CCNCCN1CCOCC1.C=C
InChIInChI=1S/C16H29Cl2N3O.C2H4/c1-2-15(17)16(18)4-3-14(13-19)5-6-20-7-8-21-9-11-22-12-10-21;1-2/h2,4,14,20H,3,5-13,19H2,1H3;1-2H2/b15-2+,16-4+;
InChIKeyHYXDGMGZEFYHBM-ZYNRBBGESA-N
MW378.39 g/mol
LogP3.33
Rot. Bonds10

About 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene

2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene (PubChem CID 142172201) has the molecular formula C18H33Cl2N3O and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene.

Molecular Properties

Compound Name2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene
PubChem CID142172201
Molecular FormulaC18H33Cl2N3O
Molecular Weight378.39 g/mol
Exact Mass377.20
IUPAC Name2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene
SMILESC/C=C(Cl)\C(Cl)=C/CC(CN)CCNCCN1CCOCC1.C=C
InChIInChI=1S/C16H29Cl2N3O.C2H4/c1-2-15(17)16(18)4-3-14(13-19)5-6-20-7-8-21-9-11-22-12-10-21;1-2/h2,4,14,20H,3,5-13,19H2,1H3;1-2H2/b15-2+,16-4+;
InChIKeyHYXDGMGZEFYHBM-ZYNRBBGESA-N
XLogP3.33
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(4E,6Z)-4-ethenyl-N,3-dimethyl-1-morpholin-4-ylocta-4,6-dien-2-amine
CID 145472451
2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine
CID 142172202
(4E,6Z)-4-ethenyl-N,3-dimethyl-1-morpholin-4-ylocta-4,6-dien-2-amine
CID 145472452

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene?
The IUPAC name of 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene (CID 142172201) is 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene.
What is the SMILES notation for 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene?
The canonical SMILES for 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene is C/C=C(Cl)\C(Cl)=C/CC(CN)CCNCCN1CCOCC1.C=C.
What is the InChIKey of 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene?
The InChIKey is HYXDGMGZEFYHBM-ZYNRBBGESA-N. The full InChI is InChI=1S/C16H29Cl2N3O.C2H4/c1-2-15(17)16(18)4-3-14(13-19)5-6-20-7-8-21-9-11-22-12-10-21;1-2/h2,4,14,20H,3,5-13,19H2,1H3;1-2H2/b15-2+,16-4+;.
What are the key properties of 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene?
2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene has a molecular weight of 378.39 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-3,4-dichlorohexa-2,4-dienyl]-N'-(2-morpholin-4-ylethyl)butane-1,4-diamine;ethene is sourced from PubChem (CID 142172201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).