benzyl 4-[di(propan-2-yl)carbamoyl]benzoate

C21H25NO3 — CID 870695

IUPACbenzyl 4-[di(propan-2-yl)carbamoyl]benzoate
SMILESCC(C)N(C(=O)c1ccc(C(=O)OCc2ccccc2)cc1)C(C)C
InChIInChI=1S/C21H25NO3/c1-15(2)22(16(3)4)20(23)18-10-12-19(13-11-18)21(24)25-14-17-8-6-5-7-9-17/h5-13,15-16H,14H2,1-4H3
InChIKeyCCUNCKKEGKEPJG-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.30
Rot. Bonds6

About benzyl 4-[di(propan-2-yl)carbamoyl]benzoate

benzyl 4-[di(propan-2-yl)carbamoyl]benzoate (PubChem CID 870695) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is benzyl 4-[di(propan-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[di(propan-2-yl)carbamoyl]benzoate
PubChem CID870695
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namebenzyl 4-[di(propan-2-yl)carbamoyl]benzoate
SMILESCC(C)N(C(=O)c1ccc(C(=O)OCc2ccccc2)cc1)C(C)C
InChIInChI=1S/C21H25NO3/c1-15(2)22(16(3)4)20(23)18-10-12-19(13-11-18)21(24)25-14-17-8-6-5-7-9-17/h5-13,15-16H,14H2,1-4H3
InChIKeyCCUNCKKEGKEPJG-UHFFFAOYSA-N
XLogP4.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[di(propan-2-yl)carbamoyl]benzoate?
The IUPAC name of benzyl 4-[di(propan-2-yl)carbamoyl]benzoate (CID 870695) is benzyl 4-[di(propan-2-yl)carbamoyl]benzoate.
What is the SMILES notation for benzyl 4-[di(propan-2-yl)carbamoyl]benzoate?
The canonical SMILES for benzyl 4-[di(propan-2-yl)carbamoyl]benzoate is CC(C)N(C(=O)c1ccc(C(=O)OCc2ccccc2)cc1)C(C)C.
What is the InChIKey of benzyl 4-[di(propan-2-yl)carbamoyl]benzoate?
The InChIKey is CCUNCKKEGKEPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15(2)22(16(3)4)20(23)18-10-12-19(13-11-18)21(24)25-14-17-8-6-5-7-9-17/h5-13,15-16H,14H2,1-4H3.
What are the key properties of benzyl 4-[di(propan-2-yl)carbamoyl]benzoate?
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate has a molecular weight of 339.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[di(propan-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 870695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).