2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide

C28H26ClN5O2 — CID 68693127

IUPAC2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide
SMILESCc1ccccc1C(C(=O)Nc1ccc(N(C)c2ccncc2)cc1)N(C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H26ClN5O2/c1-19-5-3-4-6-25(19)26(34(28(30)36)24-11-7-20(29)8-12-24)27(35)32-21-9-13-22(14-10-21)33(2)23-15-17-31-18-16-23/h3-18,26H,1-2H3,(H2,30,36)(H,32,35)
InChIKeyDTIAIPJKQVTKIC-UHFFFAOYSA-N
MW500.00 g/mol
LogP6.08
Rot. Bonds7

About 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide

2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide (PubChem CID 68693127) has the molecular formula C28H26ClN5O2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide
PubChem CID68693127
Molecular FormulaC28H26ClN5O2
Molecular Weight500.00 g/mol
Exact Mass499.18
IUPAC Name2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide
SMILESCc1ccccc1C(C(=O)Nc1ccc(N(C)c2ccncc2)cc1)N(C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H26ClN5O2/c1-19-5-3-4-6-25(19)26(34(28(30)36)24-11-7-20(29)8-12-24)27(35)32-21-9-13-22(14-10-21)33(2)23-15-17-31-18-16-23/h3-18,26H,1-2H3,(H2,30,36)(H,32,35)
InChIKeyDTIAIPJKQVTKIC-UHFFFAOYSA-N
XLogP6.08
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.00
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide?
The IUPAC name of 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide (CID 68693127) is 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide is Cc1ccccc1C(C(=O)Nc1ccc(N(C)c2ccncc2)cc1)N(C(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide?
The InChIKey is DTIAIPJKQVTKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2/c1-19-5-3-4-6-25(19)26(34(28(30)36)24-11-7-20(29)8-12-24)27(35)32-21-9-13-22(14-10-21)33(2)23-15-17-31-18-16-23/h3-18,26H,1-2H3,(H2,30,36)(H,32,35).
What are the key properties of 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide?
2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide has a molecular weight of 500.00 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[4-[methyl(pyridin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 68693127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).