N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide

C17H23N3O3 — CID 119498610

IUPACN-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCCC(C)N)cc2C1=O
InChIInChI=1S/C17H23N3O3/c1-3-4-9-20-16(22)13-6-5-12(10-14(13)17(20)23)15(21)19-8-7-11(2)18/h5-6,10-11H,3-4,7-9,18H2,1-2H3,(H,19,21)
InChIKeyOPBZDIJFTZVHTL-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.55
Rot. Bonds7

About N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide

N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 119498610) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID119498610
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCCC(C)N)cc2C1=O
InChIInChI=1S/C17H23N3O3/c1-3-4-9-20-16(22)13-6-5-12(10-14(13)17(20)23)15(21)19-8-7-11(2)18/h5-6,10-11H,3-4,7-9,18H2,1-2H3,(H,19,21)
InChIKeyOPBZDIJFTZVHTL-UHFFFAOYSA-N
XLogP1.55
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 119508444
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119508443
2-butyl-N-[2-(dimethylamino)-2-oxoethyl]-1,3-dioxoisoindole-5-carboxamide
CID 9480685
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
N-(1-amino-4-methylpentan-2-yl)-2-butyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119588040
N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 30942271
2-butyl-N-[2-(2-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 27756862
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 3380293
(2R)-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119364341

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide (CID 119498610) is N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)NCCC(C)N)cc2C1=O.
What is the InChIKey of N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is OPBZDIJFTZVHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-3-4-9-20-16(22)13-6-5-12(10-14(13)17(20)23)15(21)19-8-7-11(2)18/h5-6,10-11H,3-4,7-9,18H2,1-2H3,(H,19,21).
What are the key properties of N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide?
N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 119498610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).