4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide

C16H20BrN3O3 — CID 119434052

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
SMILESCNCCCNC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H20BrN3O3/c1-18-7-3-8-19-14(21)4-2-9-20-15(22)12-6-5-11(17)10-13(12)16(20)23/h5-6,10,18H,2-4,7-9H2,1H3,(H,19,21)
InChIKeyNPPWVVSZJQGZAI-UHFFFAOYSA-N
MW382.26 g/mol
LogP1.55
Rot. Bonds8

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide (PubChem CID 119434052) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
PubChem CID119434052
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
SMILESCNCCCNC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H20BrN3O3/c1-18-7-3-8-19-14(21)4-2-9-20-15(22)12-6-5-11(17)10-13(12)16(20)23/h5-6,10,18H,2-4,7-9H2,1H3,(H,19,21)
InChIKeyNPPWVVSZJQGZAI-UHFFFAOYSA-N
XLogP1.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 51.55
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

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
CID 108934852
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
CID 61351323
tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921633
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 39467985
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 55723940
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
CID 119783914
tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916233
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
N-(3-amino-2-methylpropyl)-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 119998242

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide (CID 119434052) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide is CNCCCNC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide?
The InChIKey is NPPWVVSZJQGZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-18-7-3-8-19-14(21)4-2-9-20-15(22)12-6-5-11(17)10-13(12)16(20)23/h5-6,10,18H,2-4,7-9H2,1H3,(H,19,21).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide has a molecular weight of 382.26 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide is sourced from PubChem (CID 119434052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).