5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione

C20H23N3O2 — CID 19829512

IUPAC5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione
SMILESCNCCCCN1C(=O)c2ccc(NCc3ccccc3)cc2C1=O
InChIInChI=1S/C20H23N3O2/c1-21-11-5-6-12-23-19(24)17-10-9-16(13-18(17)20(23)25)22-14-15-7-3-2-4-8-15/h2-4,7-10,13,21-22H,5-6,11-12,14H2,1H3
InChIKeyVKTZVAASQLJXJS-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.89
Rot. Bonds8

About 5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione

5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione (PubChem CID 19829512) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione
PubChem CID19829512
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione
SMILESCNCCCCN1C(=O)c2ccc(NCc3ccccc3)cc2C1=O
InChIInChI=1S/C20H23N3O2/c1-21-11-5-6-12-23-19(24)17-10-9-16(13-18(17)20(23)25)22-14-15-7-3-2-4-8-15/h2-4,7-10,13,21-22H,5-6,11-12,14H2,1H3
InChIKeyVKTZVAASQLJXJS-UHFFFAOYSA-N
XLogP2.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
CID 61351323
2-methyl-5-[(4-methylphenyl)methylamino]isoindole-1,3-dione
CID 10755204
2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride
CID 19829514
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
CID 119783914
2-butyl-5-(methylamino)isoindole-1,3-dione
CID 117006264
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
N-benzyl-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 3391897
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
5-(heptylamino)-2-methylisoindole-1,3-dione
CID 14911571
N-(4-acetamidophenyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 27648770
2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]acetic acid
CID 28897269

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione?
The IUPAC name of 5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione (CID 19829512) is 5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione?
The canonical SMILES for 5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione is CNCCCCN1C(=O)c2ccc(NCc3ccccc3)cc2C1=O.
What is the InChIKey of 5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione?
The InChIKey is VKTZVAASQLJXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-21-11-5-6-12-23-19(24)17-10-9-16(13-18(17)20(23)25)22-14-15-7-3-2-4-8-15/h2-4,7-10,13,21-22H,5-6,11-12,14H2,1H3.
What are the key properties of 5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione?
5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione has a molecular weight of 337.42 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-2-[4-(methylamino)butyl]isoindole-1,3-dione is sourced from PubChem (CID 19829512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).