4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile

C26H32N4O4 — CID 58996563

IUPAC4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile
SMILES[C-]#[N+]c1ccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3OC)CC2)c(OC)c1
InChIInChI=1S/C26H32N4O4/c1-28-22-7-9-24(26(19-22)32-3)34-17-5-11-30-14-12-29(13-15-30)10-4-16-33-23-8-6-21(20-27)18-25(23)31-2/h6-9,18-19H,4-5,10-17H2,2-3H3
InChIKeyIUHPKWUFOKPWNS-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.98
Rot. Bonds12

About 4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile

4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile (PubChem CID 58996563) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile
PubChem CID58996563
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile
SMILES[C-]#[N+]c1ccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3OC)CC2)c(OC)c1
InChIInChI=1S/C26H32N4O4/c1-28-22-7-9-24(26(19-22)32-3)34-17-5-11-30-14-12-29(13-15-30)10-4-16-33-23-8-6-21(20-27)18-25(23)31-2/h6-9,18-19H,4-5,10-17H2,2-3H3
InChIKeyIUHPKWUFOKPWNS-UHFFFAOYSA-N
XLogP3.98
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 10356088
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
CID 67135650
4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 111448281
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 82888429
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-[3-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propoxy]benzonitrile
CID 112839730
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 107663227
3-butoxy-4-methoxybenzonitrile
CID 147818177

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile (CID 58996563) is 4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile is [C-]#[N+]c1ccc(OCCCN2CCN(CCCOc3ccc(C#N)cc3OC)CC2)c(OC)c1.
What is the InChIKey of 4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile?
The InChIKey is IUHPKWUFOKPWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-28-22-7-9-24(26(19-22)32-3)34-17-5-11-30-14-12-29(13-15-30)10-4-16-33-23-8-6-21(20-27)18-25(23)31-2/h6-9,18-19H,4-5,10-17H2,2-3H3.
What are the key properties of 4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile?
4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile has a molecular weight of 464.57 g/mol, XLogP of 3.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 58996563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).