(3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane

C26H46BrN3O3 — CID 143405968

IUPAC(3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane
SMILESC=C/C=C(\C)Br.CCC.CCCC=O.Cc1cc(CCNC(C)C)cc(C(N)=O)c1.NC=O
InChIInChI=1S/C13H20N2O.C5H7Br.C4H8O.C3H8.CH3NO/c1-9(2)15-5-4-11-6-10(3)7-12(8-11)13(14)16;1-3-4-5(2)6;1-2-3-4-5;1-3-2;2-1-3/h6-9,15H,4-5H2,1-3H3,(H2,14,16);3-4H,1H2,2H3;4H,2-3H2,1H3;3H2,1-2H3;1H,(H2,2,3)/b;5-4+;;;
InChIKeyYBPVMVXFYLGUIB-DBONNTBUSA-N
MW528.58 g/mol
LogP5.61
Rot. Bonds8

About (3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane

(3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane (PubChem CID 143405968) has the molecular formula C26H46BrN3O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is (3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane.

Molecular Properties

Compound Name(3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane
PubChem CID143405968
Molecular FormulaC26H46BrN3O3
Molecular Weight528.58 g/mol
Exact Mass527.27
IUPAC Name(3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane
SMILESC=C/C=C(\C)Br.CCC.CCCC=O.Cc1cc(CCNC(C)C)cc(C(N)=O)c1.NC=O
InChIInChI=1S/C13H20N2O.C5H7Br.C4H8O.C3H8.CH3NO/c1-9(2)15-5-4-11-6-10(3)7-12(8-11)13(14)16;1-3-4-5(2)6;1-2-3-4-5;1-3-2;2-1-3/h6-9,15H,4-5H2,1-3H3,(H2,14,16);3-4H,1H2,2H3;4H,2-3H2,1H3;3H2,1-2H3;1H,(H2,2,3)/b;5-4+;;;
InChIKeyYBPVMVXFYLGUIB-DBONNTBUSA-N
XLogP5.61
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane?
The IUPAC name of (3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane (CID 143405968) is (3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane.
What is the SMILES notation for (3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane?
The canonical SMILES for (3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane is C=C/C=C(\C)Br.CCC.CCCC=O.Cc1cc(CCNC(C)C)cc(C(N)=O)c1.NC=O.
What is the InChIKey of (3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane?
The InChIKey is YBPVMVXFYLGUIB-DBONNTBUSA-N. The full InChI is InChI=1S/C13H20N2O.C5H7Br.C4H8O.C3H8.CH3NO/c1-9(2)15-5-4-11-6-10(3)7-12(8-11)13(14)16;1-3-4-5(2)6;1-2-3-4-5;1-3-2;2-1-3/h6-9,15H,4-5H2,1-3H3,(H2,14,16);3-4H,1H2,2H3;4H,2-3H2,1H3;3H2,1-2H3;1H,(H2,2,3)/b;5-4+;;;.
What are the key properties of (3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane?
(3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane has a molecular weight of 528.58 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-bromopenta-1,3-diene;butanal;formamide;3-methyl-5-[2-(propan-2-ylamino)ethyl]benzamide;propane is sourced from PubChem (CID 143405968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).