N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide

C31H32Br2N4O2 — CID 4659164

IUPACN'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
SMILESCCCCCCOc1ccc(C=NN/C(=N\c2c(Br)cc(C)cc2Br)c2ccc3ccccc3n2)cc1OC
InChIInChI=1S/C31H32Br2N4O2/c1-4-5-6-9-16-39-28-15-12-22(19-29(28)38-3)20-34-37-31(36-30-24(32)17-21(2)18-25(30)33)27-14-13-23-10-7-8-11-26(23)35-27/h7-8,10-15,17-20H,4-6,9,16H2,1-3H3,(H,36,37)
InChIKeyQBFCGVXBZUGVRX-UHFFFAOYSA-N
MW652.43 g/mol
LogP8.74
Rot. Bonds11

About N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide

N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide (PubChem CID 4659164) has the molecular formula C31H32Br2N4O2 and a molecular weight of 652.43 g/mol. Its IUPAC name is N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
PubChem CID4659164
Molecular FormulaC31H32Br2N4O2
Molecular Weight652.43 g/mol
Exact Mass650.09
IUPAC NameN'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
SMILESCCCCCCOc1ccc(C=NN/C(=N\c2c(Br)cc(C)cc2Br)c2ccc3ccccc3n2)cc1OC
InChIInChI=1S/C31H32Br2N4O2/c1-4-5-6-9-16-39-28-15-12-22(19-29(28)38-3)20-34-37-31(36-30-24(32)17-21(2)18-25(30)33)27-14-13-23-10-7-8-11-26(23)35-27/h7-8,10-15,17-20H,4-6,9,16H2,1-3H3,(H,36,37)
InChIKeyQBFCGVXBZUGVRX-UHFFFAOYSA-N
XLogP8.74
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.43
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2,6-dibromo-4-methylphenyl)-N-[(3-methoxy-4-pentoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 4659163
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120507
N'-(2,6-dibromo-4-methylphenyl)-N-[(2-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 5231010
N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide
CID 5231016
N-[(E)-(4-butoxyphenyl)methylideneamino]-N'-(2-methoxyphenyl)quinoline-2-carboximidamide
CID 19260403
N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide
CID 6307814
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 6307723
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276625
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120682
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 5229039
2-(2-bromo-4-phenylphenoxy)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19190081

Frequently Asked Questions

What is the IUPAC name of N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide?
The IUPAC name of N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide (CID 4659164) is N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide.
What is the SMILES notation for N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide?
The canonical SMILES for N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide is CCCCCCOc1ccc(C=NN/C(=N\c2c(Br)cc(C)cc2Br)c2ccc3ccccc3n2)cc1OC.
What is the InChIKey of N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide?
The InChIKey is QBFCGVXBZUGVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Br2N4O2/c1-4-5-6-9-16-39-28-15-12-22(19-29(28)38-3)20-34-37-31(36-30-24(32)17-21(2)18-25(30)33)27-14-13-23-10-7-8-11-26(23)35-27/h7-8,10-15,17-20H,4-6,9,16H2,1-3H3,(H,36,37).
What are the key properties of N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide?
N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide has a molecular weight of 652.43 g/mol, XLogP of 8.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide is sourced from PubChem (CID 4659164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).