5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride

C19H29ClN2O3 — CID 3049950

IUPAC5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride
SMILESC=CCN1C(=O)CCc2c(OCC(O)CNC(C)(C)C)cccc21.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-5-11-21-16-7-6-8-17(15(16)9-10-18(21)23)24-13-14(22)12-20-19(2,3)4;/h5-8,14,20,22H,1,9-13H2,2-4H3;1H
InChIKeyBQVFQQWEPXJUMY-UHFFFAOYSA-N
MW368.91 g/mol
LogP2.70
Rot. Bonds7

About 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride

5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride (PubChem CID 3049950) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride.

Molecular Properties

Compound Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride
PubChem CID3049950
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride
SMILESC=CCN1C(=O)CCc2c(OCC(O)CNC(C)(C)C)cccc21.Cl
InChIInChI=1S/C19H28N2O3.ClH/c1-5-11-21-16-7-6-8-17(15(16)9-10-18(21)23)24-13-14(22)12-20-19(2,3)4;/h5-8,14,20,22H,1,9-13H2,2-4H3;1H
InChIKeyBQVFQQWEPXJUMY-UHFFFAOYSA-N
XLogP2.70
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride?
The IUPAC name of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride (CID 3049950) is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride.
What is the SMILES notation for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride?
The canonical SMILES for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride is C=CCN1C(=O)CCc2c(OCC(O)CNC(C)(C)C)cccc21.Cl.
What is the InChIKey of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride?
The InChIKey is BQVFQQWEPXJUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.ClH/c1-5-11-21-16-7-6-8-17(15(16)9-10-18(21)23)24-13-14(22)12-20-19(2,3)4;/h5-8,14,20,22H,1,9-13H2,2-4H3;1H.
What are the key properties of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride?
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride is sourced from PubChem (CID 3049950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).