[4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate

C22H22N2O3 — CID 135057451

IUPAC[4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate
SMILESCCCCc1ccc(OC(C)=O)cc1C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C22H22N2O3/c1-3-4-7-16-11-12-18(27-15(2)25)14-19(16)22(26)24-20-10-5-8-17-9-6-13-23-21(17)20/h5-6,8-14H,3-4,7H2,1-2H3,(H,24,26)
InChIKeyVSIGBXPYXDEMRA-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.76
Rot. Bonds6

About [4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate

[4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate (PubChem CID 135057451) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name[4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate
PubChem CID135057451
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate
SMILESCCCCc1ccc(OC(C)=O)cc1C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C22H22N2O3/c1-3-4-7-16-11-12-18(27-15(2)25)14-19(16)22(26)24-20-10-5-8-17-9-6-13-23-21(17)20/h5-6,8-14H,3-4,7H2,1-2H3,(H,24,26)
InChIKeyVSIGBXPYXDEMRA-UHFFFAOYSA-N
XLogP4.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-N-quinolin-8-yl-5-(trifluoromethyl)benzamide
CID 71657963
5-methyl-2-(2-phenylethyl)-N-quinolin-8-ylbenzamide
CID 102133728
4-butoxy-3-methoxy-N-quinolin-8-ylbenzamide
CID 26123508
3-methoxy-N-quinolin-8-ylnaphthalene-2-carboxamide
CID 952605
N-quinolin-8-ylundecanamide
CID 3567928
2-methyl-6-(pentylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 112846784
2-(aminomethyl)-N-quinolin-8-ylbenzamide
CID 82546402
3,4,5-triethoxy-N-quinolin-8-ylbenzamide
CID 1018003
5-(butylamino)-N-quinolin-8-ylpyridine-2-carboxamide
CID 109180980
3,5-dichloro-4-propoxy-N-quinolin-8-ylbenzamide
CID 39867044
3-fluoro-2-hydroxy-N-quinolin-8-ylbenzamide
CID 46846762
[2,2-dimethyl-3-oxo-3-(quinolin-8-ylamino)propyl] acetate
CID 177454092

Frequently Asked Questions

What is the IUPAC name of [4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate?
The IUPAC name of [4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate (CID 135057451) is [4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate.
What is the SMILES notation for [4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate?
The canonical SMILES for [4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate is CCCCc1ccc(OC(C)=O)cc1C(=O)Nc1cccc2cccnc12.
What is the InChIKey of [4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate?
The InChIKey is VSIGBXPYXDEMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-4-7-16-11-12-18(27-15(2)25)14-19(16)22(26)24-20-10-5-8-17-9-6-13-23-21(17)20/h5-6,8-14H,3-4,7H2,1-2H3,(H,24,26).
What are the key properties of [4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate?
[4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate has a molecular weight of 362.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-3-(quinolin-8-ylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 135057451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).