N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide

C21H27N3O4 — CID 652015

IUPACN-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide
SMILESCCOc1cc(NC(=O)c2ccccn2)c(OCC)cc1NC(=O)CC(C)C
InChIInChI=1S/C21H27N3O4/c1-5-27-18-13-17(24-21(26)15-9-7-8-10-22-15)19(28-6-2)12-16(18)23-20(25)11-14(3)4/h7-10,12-14H,5-6,11H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGEBTWJCESQJEIT-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.12
Rot. Bonds9

About N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide

N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide (PubChem CID 652015) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide
PubChem CID652015
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide
SMILESCCOc1cc(NC(=O)c2ccccn2)c(OCC)cc1NC(=O)CC(C)C
InChIInChI=1S/C21H27N3O4/c1-5-27-18-13-17(24-21(26)15-9-7-8-10-22-15)19(28-6-2)12-16(18)23-20(25)11-14(3)4/h7-10,12-14H,5-6,11H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGEBTWJCESQJEIT-UHFFFAOYSA-N
XLogP4.12
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide (CID 652015) is N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide is CCOc1cc(NC(=O)c2ccccn2)c(OCC)cc1NC(=O)CC(C)C.
What is the InChIKey of N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide?
The InChIKey is GEBTWJCESQJEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-5-27-18-13-17(24-21(26)15-9-7-8-10-22-15)19(28-6-2)12-16(18)23-20(25)11-14(3)4/h7-10,12-14H,5-6,11H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide?
N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-(3-methylbutanoylamino)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 652015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).