(2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

C25H23N3O3 — CID 1181271

IUPAC(2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESCN(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H23N3O3/c1-27(2)19-14-12-18(13-15-19)26-23(29)22(16-17-8-4-3-5-9-17)28-24(30)20-10-6-7-11-21(20)25(28)31/h3-15,22H,16H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyFAEBDWSPNAQGDN-QFIPXVFZSA-N
MW413.48 g/mol
LogP3.60
Rot. Bonds6

About (2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

(2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (PubChem CID 1181271) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
PubChem CID1181271
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name(2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESCN(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H23N3O3/c1-27(2)19-14-12-18(13-15-19)26-23(29)22(16-17-8-4-3-5-9-17)28-24(30)20-10-6-7-11-21(20)25(28)31/h3-15,22H,16H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyFAEBDWSPNAQGDN-QFIPXVFZSA-N
XLogP3.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-phenylpropanamide
CID 1076059
N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]-3-methylbutanamide
CID 46603850
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-phenylpropanamide
CID 55943302
N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]furan-2-carboxamide
CID 46509472
(2R)-N-(3,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1189000
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methylphenoxy)phenyl]-3-phenylpropanamide
CID 41178612
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 4576679
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide
CID 2394811
(2R)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 985938
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid
CID 1272939
N-(2-aminoethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 19739690

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (CID 1181271) is (2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is CN(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The InChIKey is FAEBDWSPNAQGDN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-27(2)19-14-12-18(13-15-19)26-23(29)22(16-17-8-4-3-5-9-17)28-24(30)20-10-6-7-11-21(20)25(28)31/h3-15,22H,16H2,1-2H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
(2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide has a molecular weight of 413.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(dimethylamino)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 1181271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).