(2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate

C21H25NO3 — CID 71268420

IUPAC(2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate
SMILESCCCNC(=O)c1ccccc1C(=O)OC(C)(C)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-4-14-22-19(23)17-12-8-9-13-18(17)20(24)25-21(2,3)15-16-10-6-5-7-11-16/h5-13H,4,14-15H2,1-3H3,(H,22,23)
InChIKeyNPUKYDCYJABFPD-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.00
Rot. Bonds7

About (2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate

(2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate (PubChem CID 71268420) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate.

Molecular Properties

Compound Name(2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate
PubChem CID71268420
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate
SMILESCCCNC(=O)c1ccccc1C(=O)OC(C)(C)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-4-14-22-19(23)17-12-8-9-13-18(17)20(24)25-21(2,3)15-16-10-6-5-7-11-16/h5-13H,4,14-15H2,1-3H3,(H,22,23)
InChIKeyNPUKYDCYJABFPD-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-1-phenylpropan-2-yl)oxycarbonylbenzoate
CID 71353605
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
2-N-benzyl-1-N-pentylbenzene-1,2-dicarboxamide
CID 164886020
butyl 2-(benzylcarbamoyl)benzoate
CID 2306166
[2-(propylcarbamoyl)phenyl]boronic acid
CID 71302340
2-hydrazinyl-N-propylbenzamide
CID 62238054
2-propoxy-N-propylbenzamide
CID 58831728
(2-methyl-1-phenylpropan-2-yl) N-propan-2-ylcarbamate
CID 66626118
2-(2-bromoethylamino)-N-propylbenzamide
CID 11066007
benzene;molecular hydrogen;2-phenyl-N-propylacetamide
CID 144955399
(2-methyl-1-phenylpropan-2-yl) phenyl carbonate
CID 71329533
(2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate
CID 102286325

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate?
The IUPAC name of (2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate (CID 71268420) is (2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate.
What is the SMILES notation for (2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate?
The canonical SMILES for (2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate is CCCNC(=O)c1ccccc1C(=O)OC(C)(C)Cc1ccccc1.
What is the InChIKey of (2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate?
The InChIKey is NPUKYDCYJABFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-4-14-22-19(23)17-12-8-9-13-18(17)20(24)25-21(2,3)15-16-10-6-5-7-11-16/h5-13H,4,14-15H2,1-3H3,(H,22,23).
What are the key properties of (2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate?
(2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate has a molecular weight of 339.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-phenylpropan-2-yl) 2-(propylcarbamoyl)benzoate is sourced from PubChem (CID 71268420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).