2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C22H22N8O4 — CID 6277776

IUPAC2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H22N8O4/c31-30(32)17-7-5-16(6-8-17)24-20-25-21(27-22(26-20)29-10-2-1-3-11-29)28-23-13-15-4-9-18-19(12-15)34-14-33-18/h4-9,12-13H,1-3,10-11,14H2,(H2,24,25,26,27,28)/b23-13-
InChIKeyIKOMCJATVLSPTJ-QRVIBDJDSA-N
MW462.47 g/mol
LogP3.69
Rot. Bonds7

About 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 6277776) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID6277776
Molecular FormulaC22H22N8O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C22H22N8O4/c31-30(32)17-7-5-16(6-8-17)24-20-25-21(27-22(26-20)29-10-2-1-3-11-29)28-23-13-15-4-9-18-19(12-15)34-14-33-18/h4-9,12-13H,1-3,10-11,14H2,(H2,24,25,26,27,28)/b23-13-
InChIKeyIKOMCJATVLSPTJ-QRVIBDJDSA-N
XLogP3.69
TPSA139.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 6277776) is 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is IKOMCJATVLSPTJ-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H22N8O4/c31-30(32)17-7-5-16(6-8-17)24-20-25-21(27-22(26-20)29-10-2-1-3-11-29)28-23-13-15-4-9-18-19(12-15)34-14-33-18/h4-9,12-13H,1-3,10-11,14H2,(H2,24,25,26,27,28)/b23-13-.
What are the key properties of 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 462.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6277776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).