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

C26H26Cl2N4O2 — CID 69193170

IUPACN-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)C3)cc1
InChIInChI=1S/C26H26Cl2N4O2/c1-31(2)22-9-5-16(6-10-22)25(33)30-21-8-4-18-14-32(15-19(18)11-21)26(34)24(29)12-17-3-7-20(27)13-23(17)28/h3-11,13,24H,12,14-15,29H2,1-2H3,(H,30,33)
InChIKeyKRCSVFQAYKLBMB-UHFFFAOYSA-N
MW497.43 g/mol
LogP4.72
Rot. Bonds6

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

N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide (PubChem CID 69193170) has the molecular formula C26H26Cl2N4O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide
PubChem CID69193170
Molecular FormulaC26H26Cl2N4O2
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC NameN-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)C3)cc1
InChIInChI=1S/C26H26Cl2N4O2/c1-31(2)22-9-5-16(6-10-22)25(33)30-21-8-4-18-14-32(15-19(18)11-21)26(34)24(29)12-17-3-7-20(27)13-23(17)28/h3-11,13,24H,12,14-15,29H2,1-2H3,(H,30,33)
InChIKeyKRCSVFQAYKLBMB-UHFFFAOYSA-N
XLogP4.72
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea
CID 69193547
3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea
CID 69186154
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
CID 69237879
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide
CID 164907179
(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69237846
3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide
CID 69193873
N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 69193561
2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate
CID 164907224
N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide
CID 69193312
(2S)-2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide
CID 69193471
2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide
CID 150044385
CID 87746669
CID 87746669

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide (CID 69193170) is N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)C3)cc1.
What is the InChIKey of N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide?
The InChIKey is KRCSVFQAYKLBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O2/c1-31(2)22-9-5-16(6-10-22)25(33)30-21-8-4-18-14-32(15-19(18)11-21)26(34)24(29)12-17-3-7-20(27)13-23(17)28/h3-11,13,24H,12,14-15,29H2,1-2H3,(H,30,33).
What are the key properties of N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide?
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide has a molecular weight of 497.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 69193170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).