4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide

C22H28N4O4 — CID 131997241

IUPAC4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCC(N)CO2)cc(Cc2ccccc2)n1
InChIInChI=1S/C22H28N4O4/c1-24-22(28)19-12-16(11-18(26-19)10-15-6-3-2-4-7-15)21(27)25-9-5-8-20-29-13-17(23)14-30-20/h2-4,6-7,11-12,17,20H,5,8-10,13-14,23H2,1H3,(H,24,28)(H,25,27)
InChIKeyKMRAVKISGZIARI-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.24
Rot. Bonds8

About 4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide

4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide (PubChem CID 131997241) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide
PubChem CID131997241
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCC2OCC(N)CO2)cc(Cc2ccccc2)n1
InChIInChI=1S/C22H28N4O4/c1-24-22(28)19-12-16(11-18(26-19)10-15-6-3-2-4-7-15)21(27)25-9-5-8-20-29-13-17(23)14-30-20/h2-4,6-7,11-12,17,20H,5,8-10,13-14,23H2,1H3,(H,24,28)(H,25,27)
InChIKeyKMRAVKISGZIARI-UHFFFAOYSA-N
XLogP1.24
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide?
The IUPAC name of 4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide (CID 131997241) is 4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide?
The canonical SMILES for 4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide is CNC(=O)c1cc(C(=O)NCCCC2OCC(N)CO2)cc(Cc2ccccc2)n1.
What is the InChIKey of 4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide?
The InChIKey is KMRAVKISGZIARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-24-22(28)19-12-16(11-18(26-19)10-15-6-3-2-4-7-15)21(27)25-9-5-8-20-29-13-17(23)14-30-20/h2-4,6-7,11-12,17,20H,5,8-10,13-14,23H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide?
4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-6-benzyl-2-N-methylpyridine-2,4-dicarboxamide is sourced from PubChem (CID 131997241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).