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

C22H24N8O3 — CID 6104081

IUPAC2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1/C=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C22H24N8O3/c1-33-19-8-4-3-7-16(19)15-23-28-21-25-20(24-17-9-11-18(12-10-17)30(31)32)26-22(27-21)29-13-5-2-6-14-29/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,24,25,26,27,28)/b23-15-
InChIKeyJAMCJTNBFKNQSV-HAHDFKILSA-N
MW448.49 g/mol
LogP3.97
Rot. Bonds8

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

2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 6104081) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID6104081
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1/C=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1
InChIInChI=1S/C22H24N8O3/c1-33-19-8-4-3-7-16(19)15-23-28-21-25-20(24-17-9-11-18(12-10-17)30(31)32)26-22(27-21)29-13-5-2-6-14-29/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,24,25,26,27,28)/b23-15-
InChIKeyJAMCJTNBFKNQSV-HAHDFKILSA-N
XLogP3.97
TPSA130.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6266225
6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6244483
4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4913580
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
2-N-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 136832231
2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135466655
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930
2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
CID 136717885
2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3107517
4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479387
2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 171979304

Frequently Asked Questions

What is the IUPAC name of 2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 6104081) is 2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is COc1ccccc1/C=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1.
What is the InChIKey of 2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is JAMCJTNBFKNQSV-HAHDFKILSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-33-19-8-4-3-7-16(19)15-23-28-21-25-20(24-17-9-11-18(12-10-17)30(31)32)26-22(27-21)29-13-5-2-6-14-29/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H2,24,25,26,27,28)/b23-15-.
What are the key properties of 2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 448.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6104081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).