(2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine

C26H30N4O — CID 142904185

IUPAC(2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine
SMILESC=C(/C=C\C(Nc1ccnn1-c1ccccc1)=C(/CC)CNCc1ccccc1)OC
InChIInChI=1S/C26H30N4O/c1-4-23(20-27-19-22-11-7-5-8-12-22)25(16-15-21(2)31-3)29-26-17-18-28-30(26)24-13-9-6-10-14-24/h5-18,27,29H,2,4,19-20H2,1,3H3/b16-15-,25-23-
InChIKeyHRFLFPYZVFPKBO-HVMSPCFISA-N
MW414.55 g/mol
LogP5.45
Rot. Bonds11

About (2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine

(2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine (PubChem CID 142904185) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is (2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine.

Molecular Properties

Compound Name(2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine
PubChem CID142904185
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name(2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine
SMILESC=C(/C=C\C(Nc1ccnn1-c1ccccc1)=C(/CC)CNCc1ccccc1)OC
InChIInChI=1S/C26H30N4O/c1-4-23(20-27-19-22-11-7-5-8-12-22)25(16-15-21(2)31-3)29-26-17-18-28-30(26)24-13-9-6-10-14-24/h5-18,27,29H,2,4,19-20H2,1,3H3/b16-15-,25-23-
InChIKeyHRFLFPYZVFPKBO-HVMSPCFISA-N
XLogP5.45
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine?
The IUPAC name of (2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine (CID 142904185) is (2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine.
What is the SMILES notation for (2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine?
The canonical SMILES for (2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine is C=C(/C=C\C(Nc1ccnn1-c1ccccc1)=C(/CC)CNCc1ccccc1)OC.
What is the InChIKey of (2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine?
The InChIKey is HRFLFPYZVFPKBO-HVMSPCFISA-N. The full InChI is InChI=1S/C26H30N4O/c1-4-23(20-27-19-22-11-7-5-8-12-22)25(16-15-21(2)31-3)29-26-17-18-28-30(26)24-13-9-6-10-14-24/h5-18,27,29H,2,4,19-20H2,1,3H3/b16-15-,25-23-.
What are the key properties of (2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine?
(2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine has a molecular weight of 414.55 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-1-N-benzyl-2-ethyl-6-methoxy-3-N-(2-phenylpyrazol-3-yl)hepta-2,4,6-triene-1,3-diamine is sourced from PubChem (CID 142904185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).