N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide

C15H24BrN3O — CID 168985200

IUPACN-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESC=C(/C=C(Br)\C=C/C)NC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C15H24BrN3O/c1-4-5-14(16)12-13(2)17-15(20)6-7-19-10-8-18(3)9-11-19/h4-5,12H,2,6-11H2,1,3H3,(H,17,20)/b5-4-,14-12+
InChIKeyHJXSOYSJLCRFMZ-NPKGFUJDSA-N
MW342.28 g/mol
LogP2.11
Rot. Bonds6

About N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide

N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 168985200) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID168985200
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC NameN-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESC=C(/C=C(Br)\C=C/C)NC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C15H24BrN3O/c1-4-5-14(16)12-13(2)17-15(20)6-7-19-10-8-18(3)9-11-19/h4-5,12H,2,6-11H2,1,3H3,(H,17,20)/b5-4-,14-12+
InChIKeyHJXSOYSJLCRFMZ-NPKGFUJDSA-N
XLogP2.11
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide (CID 168985200) is N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide is C=C(/C=C(Br)\C=C/C)NC(=O)CCN1CCN(C)CC1.
What is the InChIKey of N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is HJXSOYSJLCRFMZ-NPKGFUJDSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-4-5-14(16)12-13(2)17-15(20)6-7-19-10-8-18(3)9-11-19/h4-5,12H,2,6-11H2,1,3H3,(H,17,20)/b5-4-,14-12+.
What are the key properties of N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 342.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 168985200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).