N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide

C12H21BrN2O — CID 143117045

IUPACN-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide
SMILESC/C=C(\C=C(/C)Br)CNCCCNC(C)=O
InChIInChI=1S/C12H21BrN2O/c1-4-12(8-10(2)13)9-14-6-5-7-15-11(3)16/h4,8,14H,5-7,9H2,1-3H3,(H,15,16)/b10-8+,12-4+
InChIKeyCKPIKKBBICANEI-YNBPMFSMSA-N
MW289.22 g/mol
LogP2.35
Rot. Bonds7

About N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide

N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide (PubChem CID 143117045) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide
PubChem CID143117045
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC NameN-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide
SMILESC/C=C(\C=C(/C)Br)CNCCCNC(C)=O
InChIInChI=1S/C12H21BrN2O/c1-4-12(8-10(2)13)9-14-6-5-7-15-11(3)16/h4,8,14H,5-7,9H2,1-3H3,(H,15,16)/b10-8+,12-4+
InChIKeyCKPIKKBBICANEI-YNBPMFSMSA-N
XLogP2.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide (CID 143117045) is N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide is C/C=C(\C=C(/C)Br)CNCCCNC(C)=O.
What is the InChIKey of N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide?
The InChIKey is CKPIKKBBICANEI-YNBPMFSMSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-4-12(8-10(2)13)9-14-6-5-7-15-11(3)16/h4,8,14H,5-7,9H2,1-3H3,(H,15,16)/b10-8+,12-4+.
What are the key properties of N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide?
N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide has a molecular weight of 289.22 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E,2E)-4-bromo-2-ethylidenepent-3-enyl]amino]propyl]acetamide is sourced from PubChem (CID 143117045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).