2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide

C20H19ClN2O3 — CID 3380293

IUPAC2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C20H19ClN2O3/c1-2-3-10-23-19(25)16-9-6-14(11-17(16)20(23)26)18(24)22-12-13-4-7-15(21)8-5-13/h4-9,11H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyOVRYVGKSGSNEKH-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.67
Rot. Bonds6

About 2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 3380293) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID3380293
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C20H19ClN2O3/c1-2-3-10-23-19(25)16-9-6-14(11-17(16)20(23)26)18(24)22-12-13-4-7-15(21)8-5-13/h4-9,11H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyOVRYVGKSGSNEKH-UHFFFAOYSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide
CID 55841100
N-benzyl-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 3391897
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 119508444
2-butyl-1,3-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]isoindole-5-carboxamide
CID 27863996
2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119508443
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
2-butyl-N-[2-(dimethylamino)-2-oxoethyl]-1,3-dioxoisoindole-5-carboxamide
CID 9480685
2-butyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 87043310

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide (CID 3380293) is 2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2C1=O.
What is the InChIKey of 2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is OVRYVGKSGSNEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-2-3-10-23-19(25)16-9-6-14(11-17(16)20(23)26)18(24)22-12-13-4-7-15(21)8-5-13/h4-9,11H,2-3,10,12H2,1H3,(H,22,24).
What are the key properties of 2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 370.84 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 3380293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).