2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide

C25H28N4O3 — CID 112767822

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide
SMILESCc1nc2ccccc2n1CCCNC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28N4O3/c1-16(2)15-22(29-24(31)18-9-4-5-10-19(18)25(29)32)23(30)26-13-8-14-28-17(3)27-20-11-6-7-12-21(20)28/h4-7,9-12,16,22H,8,13-15H2,1-3H3,(H,26,30)
InChIKeyBGVXIIZFWPPPEM-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.56
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide

2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide (PubChem CID 112767822) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide
PubChem CID112767822
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide
SMILESCc1nc2ccccc2n1CCCNC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H28N4O3/c1-16(2)15-22(29-24(31)18-9-4-5-10-19(18)25(29)32)23(30)26-13-8-14-28-17(3)27-20-11-6-7-12-21(20)28/h4-7,9-12,16,22H,8,13-15H2,1-3H3,(H,26,30)
InChIKeyBGVXIIZFWPPPEM-UHFFFAOYSA-N
XLogP3.56
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-amino-4-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pentanamide
CID 61274419
1-cyclopropyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 47238303
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)-4-methylpentanamide
CID 110418001
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 47082344
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
2-(methylamino)-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide;hydrochloride
CID 120703538
N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-(2-methylpropanoylamino)benzamide
CID 55628913
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 112502119
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 55340080
N-[3-methyl-1-[3-(2-methylbenzimidazol-1-yl)propylamino]-1-oxopentan-2-yl]benzamide
CID 55340414
2-(4-chlorophenyl)-2-cyclopropyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 110309383
1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 110894452

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide (CID 112767822) is 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide is Cc1nc2ccccc2n1CCCNC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide?
The InChIKey is BGVXIIZFWPPPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16(2)15-22(29-24(31)18-9-4-5-10-19(18)25(29)32)23(30)26-13-8-14-28-17(3)27-20-11-6-7-12-21(20)28/h4-7,9-12,16,22H,8,13-15H2,1-3H3,(H,26,30).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide?
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide has a molecular weight of 432.52 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide is sourced from PubChem (CID 112767822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).