N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide

C25H30N4O3 — CID 17031223

IUPACN-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)Cn2c(CCCNC(=O)C3CCCO3)nc3ccccc32)c1
InChIInChI=1S/C25H30N4O3/c1-17-11-12-18(2)20(15-17)28-24(30)16-29-21-8-4-3-7-19(21)27-23(29)10-5-13-26-25(31)22-9-6-14-32-22/h3-4,7-8,11-12,15,22H,5-6,9-10,13-14,16H2,1-2H3,(H,26,31)(H,28,30)
InChIKeyKBYIPBWDXILIRN-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.52
Rot. Bonds8

About N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide

N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide (PubChem CID 17031223) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
PubChem CID17031223
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC NameN-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)Cn2c(CCCNC(=O)C3CCCO3)nc3ccccc32)c1
InChIInChI=1S/C25H30N4O3/c1-17-11-12-18(2)20(15-17)28-24(30)16-29-21-8-4-3-7-19(21)27-23(29)10-5-13-26-25(31)22-9-6-14-32-22/h3-4,7-8,11-12,15,22H,5-6,9-10,13-14,16H2,1-2H3,(H,26,31)(H,28,30)
InChIKeyKBYIPBWDXILIRN-UHFFFAOYSA-N
XLogP3.52
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide
CID 17029230
N-[2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 17030588
N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981794
N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide
CID 17031125
N-[3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981912
N-[2-[1-[2-(tert-butylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 17030558
N-[3-(1-methylbenzimidazol-2-yl)propyl]oxolane-2-carboxamide
CID 16981769
N-[3-(1-undecylbenzimidazol-2-yl)propyl]oxolane-2-carboxamide
CID 16981785
N-[2-[1-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 17030599
N-[3-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981874
N-[3-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981845
N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 17030577

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide (CID 17031223) is N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide is Cc1ccc(C)c(NC(=O)Cn2c(CCCNC(=O)C3CCCO3)nc3ccccc32)c1.
What is the InChIKey of N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
The InChIKey is KBYIPBWDXILIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17-11-12-18(2)20(15-17)28-24(30)16-29-21-8-4-3-7-19(21)27-23(29)10-5-13-26-25(31)22-9-6-14-32-22/h3-4,7-8,11-12,15,22H,5-6,9-10,13-14,16H2,1-2H3,(H,26,31)(H,28,30).
What are the key properties of N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide is sourced from PubChem (CID 17031223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).