N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide

C21H25N3O4 — CID 57435978

IUPACN-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCc1cc(CNC(=O)n2c(=O)n(CC3CCOCC3)c3ccccc32)c(C)o1
InChIInChI=1S/C21H25N3O4/c1-14-11-17(15(2)28-14)12-22-20(25)24-19-6-4-3-5-18(19)23(21(24)26)13-16-7-9-27-10-8-16/h3-6,11,16H,7-10,12-13H2,1-2H3,(H,22,25)
InChIKeyALNRDJXUFHHISR-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.20
Rot. Bonds4

About N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide

N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 57435978) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide
PubChem CID57435978
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCc1cc(CNC(=O)n2c(=O)n(CC3CCOCC3)c3ccccc32)c(C)o1
InChIInChI=1S/C21H25N3O4/c1-14-11-17(15(2)28-14)12-22-20(25)24-19-6-4-3-5-18(19)23(21(24)26)13-16-7-9-27-10-8-16/h3-6,11,16H,7-10,12-13H2,1-2H3,(H,22,25)
InChIKeyALNRDJXUFHHISR-UHFFFAOYSA-N
XLogP3.20
TPSA78.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide (CID 57435978) is N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide is Cc1cc(CNC(=O)n2c(=O)n(CC3CCOCC3)c3ccccc32)c(C)o1.
What is the InChIKey of N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is ALNRDJXUFHHISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-11-17(15(2)28-14)12-22-20(25)24-19-6-4-3-5-18(19)23(21(24)26)13-16-7-9-27-10-8-16/h3-6,11,16H,7-10,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide?
N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylfuran-3-yl)methyl]-3-(oxan-4-ylmethyl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 57435978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).