N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide

C15H17ClN2O3 — CID 113202097

IUPACN-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCCCNC(=O)CCN1C(=O)c2cccc(Cl)c2C1=O
InChIInChI=1S/C15H17ClN2O3/c1-2-3-8-17-12(19)7-9-18-14(20)10-5-4-6-11(16)13(10)15(18)21/h4-6H,2-3,7-9H2,1H3,(H,17,19)
InChIKeyVIUISDJZRNQELV-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.24
Rot. Bonds6

About N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide

N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 113202097) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID113202097
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC NameN-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCCCNC(=O)CCN1C(=O)c2cccc(Cl)c2C1=O
InChIInChI=1S/C15H17ClN2O3/c1-2-3-8-17-12(19)7-9-18-14(20)10-5-4-6-11(16)13(10)15(18)21/h4-6H,2-3,7-9H2,1H3,(H,17,19)
InChIKeyVIUISDJZRNQELV-UHFFFAOYSA-N
XLogP2.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide
CID 113201263
3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 113202138
N-butyl-2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201607
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid
CID 7728318
3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 113202209
5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
CID 119234174
3-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)propanamide
CID 110417982
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 113201305
2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
CID 117031849
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 113201411
3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 113202215

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide (CID 113202097) is N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide is CCCCNC(=O)CCN1C(=O)c2cccc(Cl)c2C1=O.
What is the InChIKey of N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is VIUISDJZRNQELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-2-3-8-17-12(19)7-9-18-14(20)10-5-4-6-11(16)13(10)15(18)21/h4-6H,2-3,7-9H2,1H3,(H,17,19).
What are the key properties of N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide?
N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 308.76 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 113202097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).