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

C23H27Cl2N3O2 — CID 69193312

IUPACN-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCc1ccc2c(c1)CN(C(=O)C(N)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C23H27Cl2N3O2/c1-3-14(2)22(29)27-11-15-4-5-17-12-28(13-18(17)8-15)23(30)21(26)9-16-6-7-19(24)10-20(16)25/h4-8,10,14,21H,3,9,11-13,26H2,1-2H3,(H,27,29)
InChIKeyWPWBCWKPHKGENE-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.07
Rot. Bonds7

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

N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide (PubChem CID 69193312) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide
PubChem CID69193312
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.39 g/mol
Exact Mass447.15
IUPAC NameN-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCc1ccc2c(c1)CN(C(=O)C(N)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C23H27Cl2N3O2/c1-3-14(2)22(29)27-11-15-4-5-17-12-28(13-18(17)8-15)23(30)21(26)9-16-6-7-19(24)10-20(16)25/h4-8,10,14,21H,3,9,11-13,26H2,1-2H3,(H,27,29)
InChIKeyWPWBCWKPHKGENE-UHFFFAOYSA-N
XLogP4.07
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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]methanesulfinamide
CID 164907179
N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide
CID 175782051
3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide
CID 69193873
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
CID 69237879
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea
CID 69193547
(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69237846
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide
CID 69193170
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 172852940
3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea
CID 69186154
2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 69182106

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide?
The IUPAC name of N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide (CID 69193312) is N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide.
What is the SMILES notation for N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide?
The canonical SMILES for N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide is CCC(C)C(=O)NCc1ccc2c(c1)CN(C(=O)C(N)Cc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide?
The InChIKey is WPWBCWKPHKGENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c1-3-14(2)22(29)27-11-15-4-5-17-12-28(13-18(17)8-15)23(30)21(26)9-16-6-7-19(24)10-20(16)25/h4-8,10,14,21H,3,9,11-13,26H2,1-2H3,(H,27,29).
What are the key properties of N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide?
N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide has a molecular weight of 448.39 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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]methyl]-2-methylbutanamide is sourced from PubChem (CID 69193312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).