N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C24H20ClN3O5 — CID 55778376

IUPACN-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C24H20ClN3O5/c1-13(2)20(27-21(29)19-8-5-11-33-19)22(30)26-14-9-10-18(17(25)12-14)28-23(31)15-6-3-4-7-16(15)24(28)32/h3-13,20H,1-2H3,(H,26,30)(H,27,29)
InChIKeySLIRZUDLJIOQQL-UHFFFAOYSA-N
MW465.89 g/mol
LogP4.13
Rot. Bonds6

About N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 55778376) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID55778376
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC NameN-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C24H20ClN3O5/c1-13(2)20(27-21(29)19-8-5-11-33-19)22(30)26-14-9-10-18(17(25)12-14)28-23(31)15-6-3-4-7-16(15)24(28)32/h3-13,20H,1-2H3,(H,26,30)(H,27,29)
InChIKeySLIRZUDLJIOQQL-UHFFFAOYSA-N
XLogP4.13
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]furan-2-carboxamide
CID 9138688
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]furan-2-carboxamide
CID 7611111
N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 44782479
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide
CID 55778796
N-[1-(3-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78783328
N-[(2S)-1-[4-(2-chlorophenoxy)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24533663
N-[1-(3-chloro-4-piperidin-1-ylanilino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 86830485
N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide
CID 134016359
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide
CID 122193167
N-[1-[3-[(dimethylamino)methyl]anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 86931910
N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9259995
(2S)-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 55939473

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 55778376) is N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is SLIRZUDLJIOQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-13(2)20(27-21(29)19-8-5-11-33-19)22(30)26-14-9-10-18(17(25)12-14)28-23(31)15-6-3-4-7-16(15)24(28)32/h3-13,20H,1-2H3,(H,26,30)(H,27,29).
What are the key properties of N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 465.89 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 55778376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).