2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide

C26H27N5O3 — CID 5329913

IUPAC2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)CN(C)C)c4c3CNC4=O)cc2)c1
InChIInChI=1S/C26H27N5O3/c1-16-5-4-6-19(13-16)29-26(34)28-18-9-7-17(8-10-18)20-11-12-22(30-23(32)15-31(2)3)24-21(20)14-27-25(24)33/h4-13H,14-15H2,1-3H3,(H,27,33)(H,30,32)(H2,28,29,34)
InChIKeyLFKRIAGSNULDEC-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.05
Rot. Bonds6

About 2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide

2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide (PubChem CID 5329913) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide
PubChem CID5329913
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)CN(C)C)c4c3CNC4=O)cc2)c1
InChIInChI=1S/C26H27N5O3/c1-16-5-4-6-19(13-16)29-26(34)28-18-9-7-17(8-10-18)20-11-12-22(30-23(32)15-31(2)3)24-21(20)14-27-25(24)33/h4-13H,14-15H2,1-3H3,(H,27,33)(H,30,32)(H2,28,29,34)
InChIKeyLFKRIAGSNULDEC-UHFFFAOYSA-N
XLogP4.05
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide (CID 5329913) is 2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide is Cc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)CN(C)C)c4c3CNC4=O)cc2)c1.
What is the InChIKey of 2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide?
The InChIKey is LFKRIAGSNULDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-16-5-4-6-19(13-16)29-26(34)28-18-9-7-17(8-10-18)20-11-12-22(30-23(32)15-31(2)3)24-21(20)14-27-25(24)33/h4-13H,14-15H2,1-3H3,(H,27,33)(H,30,32)(H2,28,29,34).
What are the key properties of 2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide?
2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide has a molecular weight of 457.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[7-[4-[(3-methylphenyl)carbamoylamino]phenyl]-3-oxo-1,2-dihydroisoindol-4-yl]acetamide is sourced from PubChem (CID 5329913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).