N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide

C17H23N3O3 — CID 119783914

IUPACN-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H23N3O3/c1-18-10-6-9-15(21)19-11-4-5-12-20-16(22)13-7-2-3-8-14(13)17(20)23/h2-3,7-8,18H,4-6,9-12H2,1H3,(H,19,21)
InChIKeyCIXSYLYTWPEWOZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.18
Rot. Bonds9

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

N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide (PubChem CID 119783914) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
PubChem CID119783914
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H23N3O3/c1-18-10-6-9-15(21)19-11-4-5-12-20-16(22)13-7-2-3-8-14(13)17(20)23/h2-3,7-8,18H,4-6,9-12H2,1H3,(H,19,21)
InChIKeyCIXSYLYTWPEWOZ-UHFFFAOYSA-N
XLogP1.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.18
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

3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]butanamide;hydrochloride
CID 119323815
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]pentanamide
CID 120562654
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
CID 119234174
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methoxypropanoylamino)ethyl]butanamide
CID 108542668
3-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)propanamide
CID 110417982
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574020

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide?
The IUPAC name of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide (CID 119783914) is N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide is CNCCCC(=O)NCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide?
The InChIKey is CIXSYLYTWPEWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-18-10-6-9-15(21)19-11-4-5-12-20-16(22)13-7-2-3-8-14(13)17(20)23/h2-3,7-8,18H,4-6,9-12H2,1H3,(H,19,21).
What are the key properties of N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide?
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide has a molecular weight of 317.39 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119783914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).