N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

C27H24N4O3 — CID 17360602

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O
InChIInChI=1S/C27H24N4O3/c1-16(2)13-14-31-26(33)20-12-9-18(15-21(20)27(31)34)25(32)28-19-10-7-17(8-11-19)24-29-22-5-3-4-6-23(22)30-24/h3-12,15-16H,13-14H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyIQEDSGDKSDGSNI-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.12
Rot. Bonds6

About N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 17360602) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID17360602
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O
InChIInChI=1S/C27H24N4O3/c1-16(2)13-14-31-26(33)20-12-9-18(15-21(20)27(31)34)25(32)28-19-10-7-17(8-11-19)24-29-22-5-3-4-6-23(22)30-24/h3-12,15-16H,13-14H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyIQEDSGDKSDGSNI-UHFFFAOYSA-N
XLogP5.12
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.12
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

N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 21008764
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360605
N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2977032
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24678868
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 2479214
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-bromobenzamide
CID 3011124
N-(4-hydroxy-2-methylphenyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17380462
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 27602175
2-(3-methylbutyl)-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide
CID 17341640
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(methylsulfonylmethyl)benzamide
CID 26264601
2-(3-methylbutyl)-1,3-dioxo-N-(3-sulfamoylphenyl)isoindole-5-carboxamide
CID 3948972
N-[4-(1H-benzimidazol-2-yl)phenyl]-1-methylpyrazole-3-carboxamide
CID 42110942

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (CID 17360602) is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is IQEDSGDKSDGSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-16(2)13-14-31-26(33)20-12-9-18(15-21(20)27(31)34)25(32)28-19-10-7-17(8-11-19)24-29-22-5-3-4-6-23(22)30-24/h3-12,15-16H,13-14H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 17360602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).