N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C17H20ClN3O4 — CID 108574020

IUPACN-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCC(Cl)C(=O)NCCNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20ClN3O4/c1-11(18)15(23)20-9-8-19-14(22)7-4-10-21-16(24)12-5-2-3-6-13(12)17(21)25/h2-3,5-6,11H,4,7-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyLILGGXINDALYFK-UHFFFAOYSA-N
MW365.82 g/mol
LogP0.92
Rot. Bonds8

About N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 108574020) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID108574020
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC NameN-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCC(Cl)C(=O)NCCNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20ClN3O4/c1-11(18)15(23)20-9-8-19-14(22)7-4-10-21-16(24)12-5-2-3-6-13(12)17(21)25/h2-3,5-6,11H,4,7-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyLILGGXINDALYFK-UHFFFAOYSA-N
XLogP0.92
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
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
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]pentanamide
CID 120562654
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108542670
N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide
CID 108538484
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
CID 119783914
4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide
CID 108538869
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]pyridine-4-carboxamide
CID 108542672
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 108574020) is N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is CC(Cl)C(=O)NCCNC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is LILGGXINDALYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-11(18)15(23)20-9-8-19-14(22)7-4-10-21-16(24)12-5-2-3-6-13(12)17(21)25/h2-3,5-6,11H,4,7-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 365.82 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 108574020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).