N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide

C25H23N3O3 — CID 50765580

IUPACN-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCn1c(CCc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)nc2ccccc21
InChIInChI=1S/C25H23N3O3/c1-2-28-21-6-4-3-5-20(21)27-24(28)14-9-17-7-11-19(12-8-17)26-25(29)18-10-13-22-23(15-18)31-16-30-22/h3-8,10-13,15H,2,9,14,16H2,1H3,(H,26,29)
InChIKeyOPMUNOCADWBCIB-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.82
Rot. Bonds6

About N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 50765580) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID50765580
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCn1c(CCc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)nc2ccccc21
InChIInChI=1S/C25H23N3O3/c1-2-28-21-6-4-3-5-20(21)27-24(28)14-9-17-7-11-19(12-8-17)26-25(29)18-10-13-22-23(15-18)31-16-30-22/h3-8,10-13,15H,2,9,14,16H2,1H3,(H,26,29)
InChIKeyOPMUNOCADWBCIB-UHFFFAOYSA-N
XLogP4.82
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 50765580) is N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide is CCn1c(CCc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)nc2ccccc21.
What is the InChIKey of N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OPMUNOCADWBCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-2-28-21-6-4-3-5-20(21)27-24(28)14-9-17-7-11-19(12-8-17)26-25(29)18-10-13-22-23(15-18)31-16-30-22/h3-8,10-13,15H,2,9,14,16H2,1H3,(H,26,29).
What are the key properties of N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 50765580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).