2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C20H22Cl2N2O3 — CID 141067812

IUPAC2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCC(C(=O)OCC(C)(C)C)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O3/c1-12(19(26)27-11-20(2,3)4)13-5-7-14(8-6-13)24-18(25)17-15(21)9-23-10-16(17)22/h5-10,12H,11H2,1-4H3,(H,24,25)
InChIKeyXZEABARHDHUDMK-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.33
Rot. Bonds5

About 2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 141067812) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
PubChem CID141067812
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
SMILESCC(C(=O)OCC(C)(C)C)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O3/c1-12(19(26)27-11-20(2,3)4)13-5-7-14(8-6-13)24-18(25)17-15(21)9-23-10-16(17)22/h5-10,12H,11H2,1-4H3,(H,24,25)
InChIKeyXZEABARHDHUDMK-UHFFFAOYSA-N
XLogP5.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The IUPAC name of 2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 141067812) is 2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for 2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CC(C(=O)OCC(C)(C)C)c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1.
What is the InChIKey of 2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
The InChIKey is XZEABARHDHUDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-12(19(26)27-11-20(2,3)4)13-5-7-14(8-6-13)24-18(25)17-15(21)9-23-10-16(17)22/h5-10,12H,11H2,1-4H3,(H,24,25).
What are the key properties of 2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?
2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 409.31 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 141067812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).