ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine

C29H34FN3O2 — CID 142901431

IUPACethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine
SMILESCC.CNc1c(C(C)=O)cnc2c(F)cccc12.Cc1cccc(CONCc2ccccc2)c1
InChIInChI=1S/C15H17NO.C12H11FN2O.C2H6/c1-13-6-5-9-15(10-13)12-17-16-11-14-7-3-2-4-8-14;1-7(16)9-6-15-12-8(11(9)14-2)4-3-5-10(12)13;1-2/h2-10,16H,11-12H2,1H3;3-6H,1-2H3,(H,14,15);1-2H3
InChIKeyZPAWWUNCULBUQA-UHFFFAOYSA-N
MW475.61 g/mol
LogP6.86
Rot. Bonds7

About ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine

ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine (PubChem CID 142901431) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine.

Molecular Properties

Compound Nameethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine
PubChem CID142901431
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Nameethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine
SMILESCC.CNc1c(C(C)=O)cnc2c(F)cccc12.Cc1cccc(CONCc2ccccc2)c1
InChIInChI=1S/C15H17NO.C12H11FN2O.C2H6/c1-13-6-5-9-15(10-13)12-17-16-11-14-7-3-2-4-8-14;1-7(16)9-6-15-12-8(11(9)14-2)4-3-5-10(12)13;1-2/h2-10,16H,11-12H2,1H3;3-6H,1-2H3,(H,14,15);1-2H3
InChIKeyZPAWWUNCULBUQA-UHFFFAOYSA-N
XLogP6.86
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-8-fluoroquinoline-3-carboxylic acid
CID 102543427
N-benzyl-3-fluoro-2-(methylamino)benzamide
CID 55100092
2-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 38240797
2-fluoro-N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 38294563
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399136
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
3-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]propanamide
CID 33280259
N'-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945616
6,8-difluoro-4-(3-methylanilino)quinoline-3-carboxylic acid
CID 23239670
1-(3-methylphenyl)-N-[(3-methyl-2-pyridinyl)methoxy]methanamine
CID 142040276
2-[(3-methylphenyl)methoxy]-N-phenylbenzamide
CID 18280998
ethyl N-[(3-methylphenyl)methoxy]carbamate
CID 121006140

Frequently Asked Questions

What is the IUPAC name of ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine?
The IUPAC name of ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine (CID 142901431) is ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine.
What is the SMILES notation for ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine?
The canonical SMILES for ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine is CC.CNc1c(C(C)=O)cnc2c(F)cccc12.Cc1cccc(CONCc2ccccc2)c1.
What is the InChIKey of ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine?
The InChIKey is ZPAWWUNCULBUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO.C12H11FN2O.C2H6/c1-13-6-5-9-15(10-13)12-17-16-11-14-7-3-2-4-8-14;1-7(16)9-6-15-12-8(11(9)14-2)4-3-5-10(12)13;1-2/h2-10,16H,11-12H2,1H3;3-6H,1-2H3,(H,14,15);1-2H3.
What are the key properties of ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine?
ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine has a molecular weight of 475.61 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[8-fluoro-4-(methylamino)quinolin-3-yl]ethanone;N-[(3-methylphenyl)methoxy]-1-phenylmethanamine is sourced from PubChem (CID 142901431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).