2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide

C29H31N3O3 — CID 5161508

IUPAC2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide
SMILESCc1cccc(OCC(=O)Nc2ccccc2C(=O)NN=C2CCC(c3ccccc3)CC2)c1C
InChIInChI=1S/C29H31N3O3/c1-20-9-8-14-27(21(20)2)35-19-28(33)30-26-13-7-6-12-25(26)29(34)32-31-24-17-15-23(16-18-24)22-10-4-3-5-11-22/h3-14,23H,15-19H2,1-2H3,(H,30,33)(H,32,34)/b31-24-
InChIKeyYCIBJEDKZWTBIL-QLTSDVKISA-N
MW469.59 g/mol
LogP5.76
Rot. Bonds7

About 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide

2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide (PubChem CID 5161508) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide.

Molecular Properties

Compound Name2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide
PubChem CID5161508
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide
SMILESCc1cccc(OCC(=O)Nc2ccccc2C(=O)NN=C2CCC(c3ccccc3)CC2)c1C
InChIInChI=1S/C29H31N3O3/c1-20-9-8-14-27(21(20)2)35-19-28(33)30-26-13-7-6-12-25(26)29(34)32-31-24-17-15-23(16-18-24)22-10-4-3-5-11-22/h3-14,23H,15-19H2,1-2H3,(H,30,33)(H,32,34)/b31-24-
InChIKeyYCIBJEDKZWTBIL-QLTSDVKISA-N
XLogP5.76
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 3568710
2-(2,3-dimethylphenoxy)-N-(2-fluorophenyl)acetamide
CID 720662
3-amino-N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]propanamide
CID 82034375
2-(2,3-dimethylphenoxy)-N-naphthalen-1-ylacetamide
CID 720683
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135752346
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-methylbenzamide
CID 17353983
2-(2,3-dimethylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 720593
2-[[2-(2-methylphenoxy)acetyl]amino]benzamide
CID 4268113
2-(2-acetamidophenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 2566695
2-(2,3-dimethylphenoxy)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 17380454
4-amino-N-[(4-phenylcyclohexylidene)amino]benzamide
CID 9070972
2-(2,3-dimethylphenoxy)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18164294

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide?
The IUPAC name of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide (CID 5161508) is 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide.
What is the SMILES notation for 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide?
The canonical SMILES for 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide is Cc1cccc(OCC(=O)Nc2ccccc2C(=O)NN=C2CCC(c3ccccc3)CC2)c1C.
What is the InChIKey of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide?
The InChIKey is YCIBJEDKZWTBIL-QLTSDVKISA-N. The full InChI is InChI=1S/C29H31N3O3/c1-20-9-8-14-27(21(20)2)35-19-28(33)30-26-13-7-6-12-25(26)29(34)32-31-24-17-15-23(16-18-24)22-10-4-3-5-11-22/h3-14,23H,15-19H2,1-2H3,(H,30,33)(H,32,34)/b31-24-.
What are the key properties of 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide?
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide has a molecular weight of 469.59 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-N-[(4-phenylcyclohexylidene)amino]benzamide is sourced from PubChem (CID 5161508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).