N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide

C28H28N4O2 — CID 5120507

IUPACN-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
SMILESCCCCOc1ccc(C=NN/C(=N\c2ccccc2)c2ccc3ccccc3n2)cc1OC
InChIInChI=1S/C28H28N4O2/c1-3-4-18-34-26-17-14-21(19-27(26)33-2)20-29-32-28(30-23-11-6-5-7-12-23)25-16-15-22-10-8-9-13-24(22)31-25/h5-17,19-20H,3-4,18H2,1-2H3,(H,30,32)
InChIKeyNXXFQLMQAPVBEZ-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.12
Rot. Bonds9

About N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide

N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide (PubChem CID 5120507) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
PubChem CID5120507
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
SMILESCCCCOc1ccc(C=NN/C(=N\c2ccccc2)c2ccc3ccccc3n2)cc1OC
InChIInChI=1S/C28H28N4O2/c1-3-4-18-34-26-17-14-21(19-27(26)33-2)20-29-32-28(30-23-11-6-5-7-12-23)25-16-15-22-10-8-9-13-24(22)31-25/h5-17,19-20H,3-4,18H2,1-2H3,(H,30,32)
InChIKeyNXXFQLMQAPVBEZ-UHFFFAOYSA-N
XLogP6.12
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.12
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'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 4659164
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120682
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 5229039
N-[(E)-(4-butoxyphenyl)methylideneamino]-N'-(2-methoxyphenyl)quinoline-2-carboximidamide
CID 19260403
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 6307723
N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide
CID 6307814
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276623
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276625
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135659530
methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 9075566
N'-(4-methylphenyl)-N-[[4-[[[N-(4-methylphenyl)-C-quinolin-2-ylcarbonimidoyl]hydrazinylidene]methyl]phenyl]methylideneamino]quinoline-2-carboximidamide
CID 4636500

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide (CID 5120507) is N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide is CCCCOc1ccc(C=NN/C(=N\c2ccccc2)c2ccc3ccccc3n2)cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide?
The InChIKey is NXXFQLMQAPVBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-3-4-18-34-26-17-14-21(19-27(26)33-2)20-29-32-28(30-23-11-6-5-7-12-23)25-16-15-22-10-8-9-13-24(22)31-25/h5-17,19-20H,3-4,18H2,1-2H3,(H,30,32).
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide?
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide has a molecular weight of 452.56 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide is sourced from PubChem (CID 5120507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).