2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate

C22H27NO3 — CID 155243194

IUPAC2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(C)c2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C22H27NO3/c1-15(2)17-6-12-20(13-7-17)22(25)26-14-16(3)18-8-10-19(11-9-18)21(24)23(4)5/h6-13,15-16H,14H2,1-5H3
InChIKeyFIOGOYZEUBZDHZ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.47
Rot. Bonds6

About 2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate

2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate (PubChem CID 155243194) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate
PubChem CID155243194
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(C)c2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C22H27NO3/c1-15(2)17-6-12-20(13-7-17)22(25)26-14-16(3)18-8-10-19(11-9-18)21(24)23(4)5/h6-13,15-16H,14H2,1-5H3
InChIKeyFIOGOYZEUBZDHZ-UHFFFAOYSA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-phenylpropyl] benzoate
CID 101021839
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
4-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoyl]-N,N-dimethylbenzamide;hydrochloride
CID 120709297
(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate
CID 10376814
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
N-(2-amino-3-methoxypropyl)-N-methyl-4-propan-2-ylbenzamide
CID 63754011
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
4-[amino-(4-ethylphenyl)methyl]-N,N-dimethylbenzamide
CID 66820082
4-[[4-(dimethylcarbamoyl)phenyl]-methoxymethyl]-N,N-dimethylbenzamide
CID 59165706
2-methylpropyl 4-aminobenzoate
CID 23616374
2-[(4-propan-2-ylphenyl)sulfonylamino]propyl 4-hydroxybenzoate
CID 139957940

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate?
The IUPAC name of 2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate (CID 155243194) is 2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate.
What is the SMILES notation for 2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate?
The canonical SMILES for 2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(C)c2ccc(C(=O)N(C)C)cc2)cc1.
What is the InChIKey of 2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate?
The InChIKey is FIOGOYZEUBZDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15(2)17-6-12-20(13-7-17)22(25)26-14-16(3)18-8-10-19(11-9-18)21(24)23(4)5/h6-13,15-16H,14H2,1-5H3.
What are the key properties of 2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate?
2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate has a molecular weight of 353.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylcarbamoyl)phenyl]propyl 4-propan-2-ylbenzoate is sourced from PubChem (CID 155243194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).