4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide

C25H25N3O4 — CID 46943621

IUPAC4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)C2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1
InChIInChI=1S/C25H25N3O4/c1-25(24(29)27-14-16-4-7-18(8-5-16)28(2)3)13-20-19(10-11-26-23(20)32-25)17-6-9-21-22(12-17)31-15-30-21/h4-12H,13-15H2,1-3H3,(H,27,29)
InChIKeyNYGDBNRGCITMCH-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.55
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide

4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide (PubChem CID 46943621) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide
PubChem CID46943621
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide
SMILESCN(C)c1ccc(CNC(=O)C2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1
InChIInChI=1S/C25H25N3O4/c1-25(24(29)27-14-16-4-7-18(8-5-16)28(2)3)13-20-19(10-11-26-23(20)32-25)17-6-9-21-22(12-17)31-15-30-21/h4-12H,13-15H2,1-3H3,(H,27,29)
InChIKeyNYGDBNRGCITMCH-UHFFFAOYSA-N
XLogP3.55
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide (CID 46943621) is 4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide is CN(C)c1ccc(CNC(=O)C2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide?
The InChIKey is NYGDBNRGCITMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-25(24(29)27-14-16-4-7-18(8-5-16)28(2)3)13-20-19(10-11-26-23(20)32-25)17-6-9-21-22(12-17)31-15-30-21/h4-12H,13-15H2,1-3H3,(H,27,29).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 46943621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).