4-phenyliminobutyl 4-methyl-3-propylbenzoate

C21H25NO2 — CID 175414070

IUPAC4-phenyliminobutyl 4-methyl-3-propylbenzoate
SMILESCCCc1cc(C(=O)OCCC/C=N/c2ccccc2)ccc1C
InChIInChI=1S/C21H25NO2/c1-3-9-18-16-19(13-12-17(18)2)21(23)24-15-8-7-14-22-20-10-5-4-6-11-20/h4-6,10-14,16H,3,7-9,15H2,1-2H3/b22-14+
InChIKeyJWGRBELWBPBSKC-HYARGMPZSA-N
MW323.44 g/mol
LogP5.29
Rot. Bonds8

About 4-phenyliminobutyl 4-methyl-3-propylbenzoate

4-phenyliminobutyl 4-methyl-3-propylbenzoate (PubChem CID 175414070) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-phenyliminobutyl 4-methyl-3-propylbenzoate.

Molecular Properties

Compound Name4-phenyliminobutyl 4-methyl-3-propylbenzoate
PubChem CID175414070
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name4-phenyliminobutyl 4-methyl-3-propylbenzoate
SMILESCCCc1cc(C(=O)OCCC/C=N/c2ccccc2)ccc1C
InChIInChI=1S/C21H25NO2/c1-3-9-18-16-19(13-12-17(18)2)21(23)24-15-8-7-14-22-20-10-5-4-6-11-20/h4-6,10-14,16H,3,7-9,15H2,1-2H3/b22-14+
InChIKeyJWGRBELWBPBSKC-HYARGMPZSA-N
XLogP5.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-octylphenyl)iminobutyl benzoate
CID 175881023
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
3-phenyliminopropyl 3-propan-2-ylbenzoate
CID 175116253
octyl 4-(benzylideneamino)benzoate
CID 21231557
hexyl 3,4-dimethylbenzoate
CID 91752170
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate
CID 145059495
methyl 4-methyl-3-pentylbenzoate
CID 142303739
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
(111C)butyl benzoate
CID 11994383
ethyl 3,4-dibutylbenzoate
CID 166060053
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of 4-phenyliminobutyl 4-methyl-3-propylbenzoate?
The IUPAC name of 4-phenyliminobutyl 4-methyl-3-propylbenzoate (CID 175414070) is 4-phenyliminobutyl 4-methyl-3-propylbenzoate.
What is the SMILES notation for 4-phenyliminobutyl 4-methyl-3-propylbenzoate?
The canonical SMILES for 4-phenyliminobutyl 4-methyl-3-propylbenzoate is CCCc1cc(C(=O)OCCC/C=N/c2ccccc2)ccc1C.
What is the InChIKey of 4-phenyliminobutyl 4-methyl-3-propylbenzoate?
The InChIKey is JWGRBELWBPBSKC-HYARGMPZSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-9-18-16-19(13-12-17(18)2)21(23)24-15-8-7-14-22-20-10-5-4-6-11-20/h4-6,10-14,16H,3,7-9,15H2,1-2H3/b22-14+.
What are the key properties of 4-phenyliminobutyl 4-methyl-3-propylbenzoate?
4-phenyliminobutyl 4-methyl-3-propylbenzoate has a molecular weight of 323.44 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyliminobutyl 4-methyl-3-propylbenzoate is sourced from PubChem (CID 175414070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).