3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide

C26H25Cl2N3O2 — CID 69193873

IUPAC3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(c2)CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)C3)c1
InChIInChI=1S/C26H25Cl2N3O2/c1-30(2)25(32)19-5-3-4-16(10-19)17-6-7-20-14-31(15-21(20)11-17)26(33)24(29)12-18-8-9-22(27)13-23(18)28/h3-11,13,24H,12,14-15,29H2,1-2H3
InChIKeySBKJIPNUATVPDV-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.77
Rot. Bonds5

About 3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide

3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide (PubChem CID 69193873) has the molecular formula C26H25Cl2N3O2 and a molecular weight of 482.41 g/mol. Its IUPAC name is 3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide
PubChem CID69193873
Molecular FormulaC26H25Cl2N3O2
Molecular Weight482.41 g/mol
Exact Mass481.13
IUPAC Name3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc3c(c2)CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)C3)c1
InChIInChI=1S/C26H25Cl2N3O2/c1-30(2)25(32)19-5-3-4-16(10-19)17-6-7-20-14-31(15-21(20)11-17)26(33)24(29)12-18-8-9-22(27)13-23(18)28/h3-11,13,24H,12,14-15,29H2,1-2H3
InChIKeySBKJIPNUATVPDV-UHFFFAOYSA-N
XLogP4.77
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide (CID 69193873) is 3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2ccc3c(c2)CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)C3)c1.
What is the InChIKey of 3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide?
The InChIKey is SBKJIPNUATVPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O2/c1-30(2)25(32)19-5-3-4-16(10-19)17-6-7-20-14-31(15-21(20)11-17)26(33)24(29)12-18-8-9-22(27)13-23(18)28/h3-11,13,24H,12,14-15,29H2,1-2H3.
What are the key properties of 3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide?
3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide has a molecular weight of 482.41 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 69193873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).