4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine

C13H24IN3O — CID 167185972

IUPAC4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine
SMILESCC1CN(C/C=C/CN2CCOCC2)CCN1I
InChIInChI=1S/C13H24IN3O/c1-13-12-16(6-7-17(13)14)5-3-2-4-15-8-10-18-11-9-15/h2-3,13H,4-12H2,1H3/b3-2+
InChIKeyXPDGQUATJZZWKA-NSCUHMNNSA-N
MW365.26 g/mol
LogP1.23
Rot. Bonds4

About 4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine

4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine (PubChem CID 167185972) has the molecular formula C13H24IN3O and a molecular weight of 365.26 g/mol. Its IUPAC name is 4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine.

Molecular Properties

Compound Name4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine
PubChem CID167185972
Molecular FormulaC13H24IN3O
Molecular Weight365.26 g/mol
Exact Mass365.10
IUPAC Name4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine
SMILESCC1CN(C/C=C/CN2CCOCC2)CCN1I
InChIInChI=1S/C13H24IN3O/c1-13-12-16(6-7-17(13)14)5-3-2-4-15-8-10-18-11-9-15/h2-3,13H,4-12H2,1H3/b3-2+
InChIKeyXPDGQUATJZZWKA-NSCUHMNNSA-N
XLogP1.23
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-4-iodobut-2-enyl]morpholine
CID 118533798
(E)-1-(4-iodo-2,5-dimethylpiperazin-1-yl)-4-morpholin-4-ylbut-2-en-1-one
CID 167185714
4-[(E)-but-2-enyl]morpholine
CID 10909666
4-[(E)-4,4-dimethylpent-2-enyl]morpholine
CID 21060370
4-(6-morpholin-4-ylhexa-2,4-dienyl)morpholine
CID 53425931
4-[(E)-4-bromobut-2-enyl]morpholine
CID 118035457
(E)-5-morpholin-4-ylpent-3-enal
CID 115013576
4-(3-methylsulfanylprop-2-enyl)morpholine
CID 123758851
4-(3-ethylsulfonylprop-2-enyl)morpholine
CID 123509713
(E)-4-morpholin-4-yl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
CID 167185991
4-[(Z)-non-2-enyl]morpholine
CID 101051916
pentafluoro-[(E)-3-morpholin-4-ylprop-1-enyl]-λ6-sulfane
CID 132850244

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine?
The IUPAC name of 4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine (CID 167185972) is 4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine.
What is the SMILES notation for 4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine?
The canonical SMILES for 4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine is CC1CN(C/C=C/CN2CCOCC2)CCN1I.
What is the InChIKey of 4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine?
The InChIKey is XPDGQUATJZZWKA-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H24IN3O/c1-13-12-16(6-7-17(13)14)5-3-2-4-15-8-10-18-11-9-15/h2-3,13H,4-12H2,1H3/b3-2+.
What are the key properties of 4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine?
4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine has a molecular weight of 365.26 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-iodo-3-methylpiperazin-1-yl)but-2-enyl]morpholine is sourced from PubChem (CID 167185972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).