N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide

C32H28N4O3 — CID 21349107

IUPACN-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide
SMILESCN(C)c1ccc(C2=C(c3ccccc3)OC(CNC(=O)c3ccc4ccc5cccnc5c4n3)CO2)cc1
InChIInChI=1S/C32H28N4O3/c1-36(2)25-15-12-24(13-16-25)30-31(23-7-4-3-5-8-23)39-26(20-38-30)19-34-32(37)27-17-14-22-11-10-21-9-6-18-33-28(21)29(22)35-27/h3-18,26H,19-20H2,1-2H3,(H,34,37)
InChIKeyGVRFVYQGMTUKLL-UHFFFAOYSA-N
MW516.60 g/mol
LogP5.52
Rot. Bonds6

About N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide

N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide (PubChem CID 21349107) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide
PubChem CID21349107
Molecular FormulaC32H28N4O3
Molecular Weight516.60 g/mol
Exact Mass516.22
IUPAC NameN-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide
SMILESCN(C)c1ccc(C2=C(c3ccccc3)OC(CNC(=O)c3ccc4ccc5cccnc5c4n3)CO2)cc1
InChIInChI=1S/C32H28N4O3/c1-36(2)25-15-12-24(13-16-25)30-31(23-7-4-3-5-8-23)39-26(20-38-30)19-34-32(37)27-17-14-22-11-10-21-9-6-18-33-28(21)29(22)35-27/h3-18,26H,19-20H2,1-2H3,(H,34,37)
InChIKeyGVRFVYQGMTUKLL-UHFFFAOYSA-N
XLogP5.52
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide?
The IUPAC name of N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide (CID 21349107) is N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide.
What is the SMILES notation for N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide?
The canonical SMILES for N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide is CN(C)c1ccc(C2=C(c3ccccc3)OC(CNC(=O)c3ccc4ccc5cccnc5c4n3)CO2)cc1.
What is the InChIKey of N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide?
The InChIKey is GVRFVYQGMTUKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-36(2)25-15-12-24(13-16-25)30-31(23-7-4-3-5-8-23)39-26(20-38-30)19-34-32(37)27-17-14-22-11-10-21-9-6-18-33-28(21)29(22)35-27/h3-18,26H,19-20H2,1-2H3,(H,34,37).
What are the key properties of N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide?
N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(dimethylamino)phenyl]-6-phenyl-2,3-dihydro-1,4-dioxin-2-yl]methyl]-1,10-phenanthroline-2-carboxamide is sourced from PubChem (CID 21349107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).