4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide

C31H36N4O2 — CID 134519316

IUPAC4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide
SMILESCC/C(=C(/c1ccc(OCCNCCCC(=O)N(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C31H36N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-7,9-10,12-17,21-22,32H,4,8,11,18-20H2,1-3H3,(H,33,34)/b31-28+
InChIKeyMWRRXSSGLMVYRJ-CCFHIKDMSA-N
MW496.66 g/mol
LogP5.77
Rot. Bonds12

About 4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide

4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide (PubChem CID 134519316) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide
PubChem CID134519316
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide
SMILESCC/C(=C(/c1ccc(OCCNCCCC(=O)N(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C31H36N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-7,9-10,12-17,21-22,32H,4,8,11,18-20H2,1-3H3,(H,33,34)/b31-28+
InChIKeyMWRRXSSGLMVYRJ-CCFHIKDMSA-N
XLogP5.77
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide?
The IUPAC name of 4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide (CID 134519316) is 4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide is CC/C(=C(/c1ccc(OCCNCCCC(=O)N(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1.
What is the InChIKey of 4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide?
The InChIKey is MWRRXSSGLMVYRJ-CCFHIKDMSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-7,9-10,12-17,21-22,32H,4,8,11,18-20H2,1-3H3,(H,33,34)/b31-28+.
What are the key properties of 4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide?
4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide has a molecular weight of 496.66 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbutanamide is sourced from PubChem (CID 134519316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).