3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid

C41H46N4O5 — CID 159414428

IUPAC3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid
SMILESC.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)c2c[nH]c3ccccc3c2=O)c1.O=C(O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C20H20N2O2.C10H7NO3.C10H15N.CH4/c1-20(2,3)13-7-6-8-14(11-13)22-19(24)16-12-21-17-10-5-4-9-15(17)18(16)23;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14;1-10(2,3)8-5-4-6-9(11)7-8;/h4-12H,1-3H3,(H,21,23)(H,22,24);1-5H,(H,11,12)(H,13,14);4-7H,11H2,1-3H3;1H4
InChIKeyLOZFKIJSFDNDOB-UHFFFAOYSA-N
MW674.84 g/mol
LogP8.51
Rot. Bonds3

About 3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid

3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 159414428) has the molecular formula C41H46N4O5 and a molecular weight of 674.84 g/mol. Its IUPAC name is 3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID159414428
Molecular FormulaC41H46N4O5
Molecular Weight674.84 g/mol
Exact Mass674.35
IUPAC Name3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid
SMILESC.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)c2c[nH]c3ccccc3c2=O)c1.O=C(O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C20H20N2O2.C10H7NO3.C10H15N.CH4/c1-20(2,3)13-7-6-8-14(11-13)22-19(24)16-12-21-17-10-5-4-9-15(17)18(16)23;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14;1-10(2,3)8-5-4-6-9(11)7-8;/h4-12H,1-3H3,(H,21,23)(H,22,24);1-5H,(H,11,12)(H,13,14);4-7H,11H2,1-3H3;1H4
InChIKeyLOZFKIJSFDNDOB-UHFFFAOYSA-N
XLogP8.51
TPSA158.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 58.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 679194
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CID 137464807
N-(4-bromo-3-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 39896040
4-oxo-7-(phenylcarbamoyl)-1H-quinoline-3-carboxylic acid
CID 11500516
5-amino-N-phenyl-1H-indole-3-carboxamide
CID 63116510
5-amino-2-tert-butyl-3-deuterio-4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenol;N-[4-tert-butyl-3-deuterio-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide;4-oxo-1H-quinoline-3-carboxylic acid
CID 160539867
N-[4-(dimethylamino)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 13151201
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CID 175108424
ethyl 6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylate;6-[(4-oxo-1H-quinoline-3-carbonyl)amino]-1H-indole-4-carboxylic acid
CID 157331243
N-(4-tert-butyl-5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 53247257
6-chloro-4-oxo-N-phenyl-1H-quinoline-3-carboxamide
CID 17016504
N-(1H-indazol-5-yl)-4-oxo-1H-quinoline-3-carboxamide
CID 60543842

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid (CID 159414428) is 3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid is C.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(NC(=O)c2c[nH]c3ccccc3c2=O)c1.O=C(O)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of 3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is LOZFKIJSFDNDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2.C10H7NO3.C10H15N.CH4/c1-20(2,3)13-7-6-8-14(11-13)22-19(24)16-12-21-17-10-5-4-9-15(17)18(16)23;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14;1-10(2,3)8-5-4-6-9(11)7-8;/h4-12H,1-3H3,(H,21,23)(H,22,24);1-5H,(H,11,12)(H,13,14);4-7H,11H2,1-3H3;1H4.
What are the key properties of 3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid?
3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 674.84 g/mol, XLogP of 8.51, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 159414428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).