N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide

C28H23N5O3 — CID 58930493

IUPACN-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C28H23N5O3/c29-24-5-1-2-6-25(24)32-26(34)20-9-7-18(8-10-20)16-31-21-11-12-22-23(14-21)28(36)33(27(22)35)17-19-4-3-13-30-15-19/h1-15,31H,16-17,29H2,(H,32,34)
InChIKeyWZZZHHLCLGYVTL-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.32
Rot. Bonds7

About N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide (PubChem CID 58930493) has the molecular formula C28H23N5O3 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide
PubChem CID58930493
Molecular FormulaC28H23N5O3
Molecular Weight477.52 g/mol
Exact Mass477.18
IUPAC NameN-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C28H23N5O3/c29-24-5-1-2-6-25(24)32-26(34)20-9-7-18(8-10-20)16-31-21-11-12-22-23(14-21)28(36)33(27(22)35)17-19-4-3-13-30-15-19/h1-15,31H,16-17,29H2,(H,32,34)
InChIKeyWZZZHHLCLGYVTL-UHFFFAOYSA-N
XLogP4.32
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxo-N-phenyl-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2993985
N-benzyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 1026487
N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide
CID 20786083
N-(3-hydroxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2185532
N-(2-aminophenyl)-5-(pyridin-3-ylmethylamino)-1-benzofuran-2-carboxamide
CID 58930599
N-(2-aminophenyl)-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]benzamide
CID 22478912
N-(furan-2-ylmethyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2204091
N-(2-aminophenyl)-4-[(1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 139951393
N-(3-ethenylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2977744
N-(2-aminophenyl)-4-(4-pyridin-3-ylbutanoylamino)benzamide
CID 22668144
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
CID 22478639

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide (CID 58930493) is N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide?
The InChIKey is WZZZHHLCLGYVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3/c29-24-5-1-2-6-25(24)32-26(34)20-9-7-18(8-10-20)16-31-21-11-12-22-23(14-21)28(36)33(27(22)35)17-19-4-3-13-30-15-19/h1-15,31H,16-17,29H2,(H,32,34).
What are the key properties of N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide has a molecular weight of 477.52 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]amino]methyl]benzamide is sourced from PubChem (CID 58930493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).