(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one

C52H86N4O4 — CID 67451693

IUPAC(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one
SMILESCCCC/C(=C\C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1)NCCCCN/C(=C/C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1)CCCC
InChIInChI=1S/C52H86N4O4/c1-7-13-23-47(43-51(57)45-25-29-49(30-26-45)59-41-21-39-55(35-15-9-3)36-16-10-4)53-33-19-20-34-54-48(24-14-8-2)44-52(58)46-27-31-50(32-28-46)60-42-22-40-56(37-17-11-5)38-18-12-6/h25-32,43-44,53-54H,7-24,33-42H2,1-6H3/b47-43+,48-44+
InChIKeySEQJRHMQVKBUQY-FOXIJYENSA-N
MW831.28 g/mol
LogP12.20
Rot. Bonds39

About (E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one

(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one (PubChem CID 67451693) has the molecular formula C52H86N4O4 and a molecular weight of 831.28 g/mol. Its IUPAC name is (E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one
PubChem CID67451693
Molecular FormulaC52H86N4O4
Molecular Weight831.28 g/mol
Exact Mass830.66
IUPAC Name(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one
SMILESCCCC/C(=C\C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1)NCCCCN/C(=C/C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1)CCCC
InChIInChI=1S/C52H86N4O4/c1-7-13-23-47(43-51(57)45-25-29-49(30-26-45)59-41-21-39-55(35-15-9-3)36-16-10-4)53-33-19-20-34-54-48(24-14-8-2)44-52(58)46-27-31-50(32-28-46)60-42-22-40-56(37-17-11-5)38-18-12-6/h25-32,43-44,53-54H,7-24,33-42H2,1-6H3/b47-43+,48-44+
InChIKeySEQJRHMQVKBUQY-FOXIJYENSA-N
XLogP12.20
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.28
LogP ≤ 512.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one with MolForge

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Related Compounds

3-(dibutylamino)-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 3066651
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434
4-butoxy-N-hexadecylbenzamide
CID 4936106
(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one
CID 118715723
N-butyl-4-propoxybenzamide
CID 17142951
N'-(4-butoxyphenyl)-N-heptyloxamide
CID 17201915
4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine
CID 158921137
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
N-pentyl-N'-(4-propoxyphenyl)oxamide
CID 124624768
N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 19174784
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
N-[3-(dibutylamino)propyl]-4-[4-[3-(dibutylamino)propylcarbamoyl]phenyl]benzamide
CID 139954581

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one (CID 67451693) is (E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one is CCCC/C(=C\C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1)NCCCCN/C(=C/C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1)CCCC.
What is the InChIKey of (E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one?
The InChIKey is SEQJRHMQVKBUQY-FOXIJYENSA-N. The full InChI is InChI=1S/C52H86N4O4/c1-7-13-23-47(43-51(57)45-25-29-49(30-26-45)59-41-21-39-55(35-15-9-3)36-16-10-4)53-33-19-20-34-54-48(24-14-8-2)44-52(58)46-27-31-50(32-28-46)60-42-22-40-56(37-17-11-5)38-18-12-6/h25-32,43-44,53-54H,7-24,33-42H2,1-6H3/b47-43+,48-44+.
What are the key properties of (E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one?
(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one has a molecular weight of 831.28 g/mol, XLogP of 12.20, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-3-[4-[[(E)-1-[4-[3-(dibutylamino)propoxy]phenyl]-1-oxohept-2-en-3-yl]amino]butylamino]hept-2-en-1-one is sourced from PubChem (CID 67451693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).