benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one

C23H30N2O5 — CID 170341081

IUPACbenzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.O=C(O)c1ccccc1
InChIInChI=1S/C16H24N2O3.C7H6O2/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;8-7(9)6-4-2-1-3-5-6/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1-5H,(H,8,9)
InChIKeyQFAFDLHTSVKUFG-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.08
Rot. Bonds6

About benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one

benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 170341081) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Namebenzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID170341081
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Namebenzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.O=C(O)c1ccccc1
InChIInChI=1S/C16H24N2O3.C7H6O2/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;8-7(9)6-4-2-1-3-5-6/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1-5H,(H,8,9)
InChIKeyQFAFDLHTSVKUFG-UHFFFAOYSA-N
XLogP3.08
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride
CID 44818067
ethane;5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 143124186
4-[3-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-oxopropyl]-1,3-dihydroindol-2-one
CID 3066299
5-(2-hydroxypropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70399576
5-[3-(tert-butylamino)-1,1,2,3,3-pentadeuterio-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 46780194
5-[3-(cyclohexylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 3040189
6-[3-(butan-2-ylamino)-2-hydroxypropoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 20531643
5-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 14750950
methyl N-[1-[2-hydroxy-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]piperidin-4-yl]carbamate
CID 15677015
N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide
CID 21326315
(2-hydroxy-2-methylpropyl) N-[1-[2-hydroxy-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]piperidin-4-yl]carbamate;hydrochloride
CID 19913805
1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
CID 97356918

Frequently Asked Questions

What is the IUPAC name of benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one (CID 170341081) is benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one is CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is QFAFDLHTSVKUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C7H6O2/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;8-7(9)6-4-2-1-3-5-6/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1-5H,(H,8,9).
What are the key properties of benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one?
benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 414.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 170341081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).