N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide

C28H21N3O2 — CID 135533651

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3c(O)ccc4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C28H21N3O2/c1-18-10-12-20(13-11-18)26-16-23(22-8-4-5-9-25(22)30-26)28(33)31-29-17-24-21-7-3-2-6-19(21)14-15-27(24)32/h2-17,32H,1H3,(H,31,33)/b29-17+
InChIKeyKCSHIYILFJDNFF-STBIYBPSSA-N
MW431.50 g/mol
LogP5.83
Rot. Bonds4

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 135533651) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID135533651
Molecular FormulaC28H21N3O2
Molecular Weight431.50 g/mol
Exact Mass431.16
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3c(O)ccc4ccccc34)c3ccccc3n2)cc1
InChIInChI=1S/C28H21N3O2/c1-18-10-12-20(13-11-18)26-16-23(22-8-4-5-9-25(22)30-26)28(33)31-29-17-24-21-7-3-2-6-19(21)14-15-27(24)32/h2-17,32H,1H3,(H,31,33)/b29-17+
InChIKeyKCSHIYILFJDNFF-STBIYBPSSA-N
XLogP5.83
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135645959
2-(4-ethylphenyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 135781987
2-(4-methylphenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]quinoline-4-carboxamide
CID 7933727
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135544851
2-(4-methylphenyl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 7933730
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6000209
2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide
CID 16553728
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135549826
N-[(Z)-[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126045670
2,4-dihydroxy-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135688483
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 136700625
N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884131

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide (CID 135533651) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)N/N=C/c3c(O)ccc4ccccc34)c3ccccc3n2)cc1.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is KCSHIYILFJDNFF-STBIYBPSSA-N. The full InChI is InChI=1S/C28H21N3O2/c1-18-10-12-20(13-11-18)26-16-23(22-8-4-5-9-25(22)30-26)28(33)31-29-17-24-21-7-3-2-6-19(21)14-15-27(24)32/h2-17,32H,1H3,(H,31,33)/b29-17+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 135533651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).