2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide

C25H23N3O2 — CID 5454997

IUPAC2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide
SMILESCC[C@H](C)c1ccc(-c2cc(C(=O)N/N=C\c3ccoc3)c3ccccc3n2)cc1
InChIInChI=1S/C25H23N3O2/c1-3-17(2)19-8-10-20(11-9-19)24-14-22(21-6-4-5-7-23(21)27-24)25(29)28-26-15-18-12-13-30-16-18/h4-17H,3H2,1-2H3,(H,28,29)/b26-15-/t17-/m0/s1
InChIKeyUUKOTDIMZAAFIG-QVMKDISWSA-N
MW397.48 g/mol
LogP5.77
Rot. Bonds6

About 2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide

2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide (PubChem CID 5454997) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide
PubChem CID5454997
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide
SMILESCC[C@H](C)c1ccc(-c2cc(C(=O)N/N=C\c3ccoc3)c3ccccc3n2)cc1
InChIInChI=1S/C25H23N3O2/c1-3-17(2)19-8-10-20(11-9-19)24-14-22(21-6-4-5-7-23(21)27-24)25(29)28-26-15-18-12-13-30-16-18/h4-17H,3H2,1-2H3,(H,28,29)/b26-15-/t17-/m0/s1
InChIKeyUUKOTDIMZAAFIG-QVMKDISWSA-N
XLogP5.77
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.77
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

N-(furan-3-ylmethylideneamino)-2-(4-propylphenyl)quinoline-4-carboxamide
CID 1226426
2-(4-butan-2-ylphenyl)quinoline-4-carboxylic acid
CID 3796863
N-[(E)-[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126048018
2-(4-butan-2-ylphenyl)-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]quinoline-4-carboxamide
CID 4590564
2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide
CID 40574020
2-cyclopropyl-N-[(E)-furan-3-ylmethylideneamino]quinoline-4-carboxamide
CID 6875010
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 135533651
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
2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide
CID 29057547

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide (CID 5454997) is 2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide is CC[C@H](C)c1ccc(-c2cc(C(=O)N/N=C\c3ccoc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide?
The InChIKey is UUKOTDIMZAAFIG-QVMKDISWSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-3-17(2)19-8-10-20(11-9-19)24-14-22(21-6-4-5-7-23(21)27-24)25(29)28-26-15-18-12-13-30-16-18/h4-17H,3H2,1-2H3,(H,28,29)/b26-15-/t17-/m0/s1.
What are the key properties of 2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide?
2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 5454997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).