4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide

C21H23N3O3 — CID 110611000

IUPAC4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide
SMILESCc1ccccc1C(=O)CCC(=O)NCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C21H23N3O3/c1-15-7-2-3-8-16(15)19(25)11-12-20(26)22-13-6-14-24-18-10-5-4-9-17(18)23-21(24)27/h2-5,7-10H,6,11-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyPUHBOEFTPZSJJB-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.81
Rot. Bonds8

About 4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide

4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide (PubChem CID 110611000) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide.

Molecular Properties

Compound Name4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide
PubChem CID110611000
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide
SMILESCc1ccccc1C(=O)CCC(=O)NCCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C21H23N3O3/c1-15-7-2-3-8-16(15)19(25)11-12-20(26)22-13-6-14-24-18-10-5-4-9-17(18)23-21(24)27/h2-5,7-10H,6,11-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyPUHBOEFTPZSJJB-UHFFFAOYSA-N
XLogP2.81
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide
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3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
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ST50052723
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1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
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1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329887
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CID 5329889

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide?
The IUPAC name of 4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide (CID 110611000) is 4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide.
What is the SMILES notation for 4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide?
The canonical SMILES for 4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide is Cc1ccccc1C(=O)CCC(=O)NCCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide?
The InChIKey is PUHBOEFTPZSJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15-7-2-3-8-16(15)19(25)11-12-20(26)22-13-6-14-24-18-10-5-4-9-17(18)23-21(24)27/h2-5,7-10H,6,11-14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide?
4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide has a molecular weight of 365.43 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-4-oxo-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]butanamide is sourced from PubChem (CID 110611000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).