2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid

C22H26N2O4 — CID 10022786

IUPAC2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(NC(=O)Cc2ccccc2C(=O)O)cc1)C(C)C
InChIInChI=1S/C22H26N2O4/c1-14(2)24(15(3)4)21(26)16-9-11-18(12-10-16)23-20(25)13-17-7-5-6-8-19(17)22(27)28/h5-12,14-15H,13H2,1-4H3,(H,23,25)(H,27,28)
InChIKeyYWKDRPOWBQKATL-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.83
Rot. Bonds7

About 2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid

2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid (PubChem CID 10022786) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid
PubChem CID10022786
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(NC(=O)Cc2ccccc2C(=O)O)cc1)C(C)C
InChIInChI=1S/C22H26N2O4/c1-14(2)24(15(3)4)21(26)16-9-11-18(12-10-16)23-20(25)13-17-7-5-6-8-19(17)22(27)28/h5-12,14-15H,13H2,1-4H3,(H,23,25)(H,27,28)
InChIKeyYWKDRPOWBQKATL-UHFFFAOYSA-N
XLogP3.83
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid (CID 10022786) is 2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid is CC(C)N(C(=O)c1ccc(NC(=O)Cc2ccccc2C(=O)O)cc1)C(C)C.
What is the InChIKey of 2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid?
The InChIKey is YWKDRPOWBQKATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(2)24(15(3)4)21(26)16-9-11-18(12-10-16)23-20(25)13-17-7-5-6-8-19(17)22(27)28/h5-12,14-15H,13H2,1-4H3,(H,23,25)(H,27,28).
What are the key properties of 2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid?
2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[di(propan-2-yl)carbamoyl]anilino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10022786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).