6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

C22H23ClN8O2 — CID 4030930

IUPAC6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(NN=Cc3ccc(Cl)cc3)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C22H23ClN8O2/c23-17-7-5-16(6-8-17)15-24-29-21-26-20(25-18-9-11-19(12-10-18)31(32)33)27-22(28-21)30-13-3-1-2-4-14-30/h5-12,15H,1-4,13-14H2,(H2,25,26,27,28,29)
InChIKeyHAFPYKBDCRJSSB-UHFFFAOYSA-N
MW466.93 g/mol
LogP5.00
Rot. Bonds7

About 6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 4030930) has the molecular formula C22H23ClN8O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID4030930
Molecular FormulaC22H23ClN8O2
Molecular Weight466.93 g/mol
Exact Mass466.16
IUPAC Name6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(NN=Cc3ccc(Cl)cc3)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C22H23ClN8O2/c23-17-7-5-16(6-8-17)15-24-29-21-26-20(25-18-9-11-19(12-10-18)31(32)33)27-22(28-21)30-13-3-1-2-4-14-30/h5-12,15H,1-4,13-14H2,(H2,25,26,27,28,29)
InChIKeyHAFPYKBDCRJSSB-UHFFFAOYSA-N
XLogP5.00
TPSA121.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
4-chloro-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479383
N-[(4-chlorophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3938710
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-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56698753
2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 6229210
2-N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3256453
2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6104081
2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
CID 136717885
4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479387

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (CID 4030930) is 6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccc(Nc2nc(NN=Cc3ccc(Cl)cc3)nc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is HAFPYKBDCRJSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O2/c23-17-7-5-16(6-8-17)15-24-29-21-26-20(25-18-9-11-19(12-10-18)31(32)33)27-22(28-21)30-13-3-1-2-4-14-30/h5-12,15H,1-4,13-14H2,(H2,25,26,27,28,29).
What are the key properties of 6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 466.93 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4030930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).