4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile

C30H27N3O2 — CID 6271181

IUPAC4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile
SMILESC/C(=N/N(Cc1ccccc1)c1ccccc1)c1ccc(OCCOc2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H27N3O2/c1-24(32-33(28-10-6-3-7-11-28)23-26-8-4-2-5-9-26)27-14-18-30(19-15-27)35-21-20-34-29-16-12-25(22-31)13-17-29/h2-19H,20-21,23H2,1H3/b32-24-
InChIKeyUQTGGPJQKRZOTA-TZHWMEPESA-N
MW461.57 g/mol
LogP6.45
Rot. Bonds10

About 4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile

4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile (PubChem CID 6271181) has the molecular formula C30H27N3O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile
PubChem CID6271181
Molecular FormulaC30H27N3O2
Molecular Weight461.57 g/mol
Exact Mass461.21
IUPAC Name4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile
SMILESC/C(=N/N(Cc1ccccc1)c1ccccc1)c1ccc(OCCOc2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H27N3O2/c1-24(32-33(28-10-6-3-7-11-28)23-26-8-4-2-5-9-26)27-14-18-30(19-15-27)35-21-20-34-29-16-12-25(22-31)13-17-29/h2-19H,20-21,23H2,1H3/b32-24-
InChIKeyUQTGGPJQKRZOTA-TZHWMEPESA-N
XLogP6.45
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile (CID 6271181) is 4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile is C/C(=N/N(Cc1ccccc1)c1ccccc1)c1ccc(OCCOc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile?
The InChIKey is UQTGGPJQKRZOTA-TZHWMEPESA-N. The full InChI is InChI=1S/C30H27N3O2/c1-24(32-33(28-10-6-3-7-11-28)23-26-8-4-2-5-9-26)27-14-18-30(19-15-27)35-21-20-34-29-16-12-25(22-31)13-17-29/h2-19H,20-21,23H2,1H3/b32-24-.
What are the key properties of 4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile?
4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile has a molecular weight of 461.57 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(Z)-N-(N-benzylanilino)-C-methylcarbonimidoyl]phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 6271181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).