N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C27H25N3O2 — CID 126048018

IUPACN-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCC[C@@H](C)Oc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C27H25N3O2/c1-3-19(2)32-22-15-13-20(14-16-22)18-28-30-27(31)24-17-26(21-9-5-4-6-10-21)29-25-12-8-7-11-23(24)25/h4-19H,3H2,1-2H3,(H,30,31)/b28-18+/t19-/m1/s1
InChIKeyWIULBLUYGMJAOG-AZFHEMCLSA-N
MW423.52 g/mol
LogP5.84
Rot. Bonds7

About N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126048018) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126048018
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC NameN-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCC[C@@H](C)Oc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C27H25N3O2/c1-3-19(2)32-22-15-13-20(14-16-22)18-28-30-27(31)24-17-26(21-9-5-4-6-10-21)29-25-12-8-7-11-23(24)25/h4-19H,3H2,1-2H3,(H,30,31)/b28-18+/t19-/m1/s1
InChIKeyWIULBLUYGMJAOG-AZFHEMCLSA-N
XLogP5.84
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 126042516
N-[(E)-(4-butoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049590
2-phenyl-N-[(4-propoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 4504169
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6000209
2-phenyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6879530
2-(4-bromophenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6009364
2-(2-hydroxyphenyl)-N-[(4-propan-2-yloxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 4505042
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043451
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide
CID 3477696
N-[(E)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049455
2-(4-butoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide
CID 6873482
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126048018) is N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is CC[C@@H](C)Oc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is WIULBLUYGMJAOG-AZFHEMCLSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-3-19(2)32-22-15-13-20(14-16-22)18-28-30-27(31)24-17-26(21-9-5-4-6-10-21)29-25-12-8-7-11-23(24)25/h4-19H,3H2,1-2H3,(H,30,31)/b28-18+/t19-/m1/s1.
What are the key properties of N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126048018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).