N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C36H29N3O3 — CID 126036355

IUPACN-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1OCc1ccc2ccccc2c1
InChIInChI=1S/C36H29N3O3/c1-2-41-35-21-25(17-19-34(35)42-24-26-16-18-27-10-6-7-13-29(27)20-26)23-37-39-36(40)31-22-33(28-11-4-3-5-12-28)38-32-15-9-8-14-30(31)32/h3-23H,2,24H2,1H3,(H,39,40)/b37-23+
InChIKeyDCCKJVSIUNTVDI-GUBAARJWSA-N
MW551.65 g/mol
LogP7.80
Rot. Bonds9

About N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126036355) has the molecular formula C36H29N3O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126036355
Molecular FormulaC36H29N3O3
Molecular Weight551.65 g/mol
Exact Mass551.22
IUPAC NameN-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1OCc1ccc2ccccc2c1
InChIInChI=1S/C36H29N3O3/c1-2-41-35-21-25(17-19-34(35)42-24-26-16-18-27-10-6-7-13-29(27)20-26)23-37-39-36(40)31-22-33(28-11-4-3-5-12-28)38-32-15-9-8-14-30(31)32/h3-23H,2,24H2,1H3,(H,39,40)/b37-23+
InChIKeyDCCKJVSIUNTVDI-GUBAARJWSA-N
XLogP7.80
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049455
N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047111
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046618
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046703
ethyl 2-[2-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126045980
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126055710
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126035954
2-phenyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6879530
ethyl 4-[[1-[(Z)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoate
CID 126046638
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047213
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046797
N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126054166

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126036355) is N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1OCc1ccc2ccccc2c1.
What is the InChIKey of N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is DCCKJVSIUNTVDI-GUBAARJWSA-N. The full InChI is InChI=1S/C36H29N3O3/c1-2-41-35-21-25(17-19-34(35)42-24-26-16-18-27-10-6-7-13-29(27)20-26)23-37-39-36(40)31-22-33(28-11-4-3-5-12-28)38-32-15-9-8-14-30(31)32/h3-23H,2,24H2,1H3,(H,39,40)/b37-23+.
What are the key properties of N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 551.65 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126036355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).