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

C29H28Br2N4O — CID 5231016

IUPACN'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide
SMILESCc1cc(Br)c(/N=C(\NN=Cc2ccc(OCCC(C)C)cc2)c2ccc3ccccc3n2)c(Br)c1
InChIInChI=1S/C29H28Br2N4O/c1-19(2)14-15-36-23-11-8-21(9-12-23)18-32-35-29(34-28-24(30)16-20(3)17-25(28)31)27-13-10-22-6-4-5-7-26(22)33-27/h4-13,16-19H,14-15H2,1-3H3,(H,34,35)
InChIKeyJFCRSWIICVSZFX-UHFFFAOYSA-N
MW608.38 g/mol
LogP8.20
Rot. Bonds8

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

N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide (PubChem CID 5231016) has the molecular formula C29H28Br2N4O and a molecular weight of 608.38 g/mol. Its IUPAC name is N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide
PubChem CID5231016
Molecular FormulaC29H28Br2N4O
Molecular Weight608.38 g/mol
Exact Mass606.06
IUPAC NameN'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide
SMILESCc1cc(Br)c(/N=C(\NN=Cc2ccc(OCCC(C)C)cc2)c2ccc3ccccc3n2)c(Br)c1
InChIInChI=1S/C29H28Br2N4O/c1-19(2)14-15-36-23-11-8-21(9-12-23)18-32-35-29(34-28-24(30)16-20(3)17-25(28)31)27-13-10-22-6-4-5-7-26(22)33-27/h4-13,16-19H,14-15H2,1-3H3,(H,34,35)
InChIKeyJFCRSWIICVSZFX-UHFFFAOYSA-N
XLogP8.20
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.38
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(4-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 4659168
N'-(2,6-dibromo-4-methylphenyl)-N-[(3-methoxy-4-pentoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 4659163
N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 4659164
N-[(E)-(4-butoxyphenyl)methylideneamino]-N'-(2-methoxyphenyl)quinoline-2-carboximidamide
CID 19260403
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-N'-(2,6-dibromo-4-methylphenyl)quinoline-2-carboximidamide
CID 135602601
N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide
CID 4636500
N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 19260414
2-bromo-N-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 7784387
3-hydroxy-N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]naphthalene-2-carboxamide
CID 6902774
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4927373
1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3284974
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120507

Frequently Asked Questions

What is the IUPAC name of N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide?
The IUPAC name of N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide (CID 5231016) is N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide.
What is the SMILES notation for N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide?
The canonical SMILES for N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide is Cc1cc(Br)c(/N=C(\NN=Cc2ccc(OCCC(C)C)cc2)c2ccc3ccccc3n2)c(Br)c1.
What is the InChIKey of N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide?
The InChIKey is JFCRSWIICVSZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Br2N4O/c1-19(2)14-15-36-23-11-8-21(9-12-23)18-32-35-29(34-28-24(30)16-20(3)17-25(28)31)27-13-10-22-6-4-5-7-26(22)33-27/h4-13,16-19H,14-15H2,1-3H3,(H,34,35).
What are the key properties of N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide?
N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide has a molecular weight of 608.38 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-dibromo-4-methylphenyl)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]quinoline-2-carboximidamide is sourced from PubChem (CID 5231016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).