5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride

C19H29ClN2O4 — CID 3049541

IUPAC5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESC=CCOc1ccc(OCC(O)CNC(C)(C)C)c2c1NC(=O)CC2.Cl
InChIInChI=1S/C19H28N2O4.ClH/c1-5-10-24-16-8-7-15(14-6-9-17(23)21-18(14)16)25-12-13(22)11-20-19(2,3)4;/h5,7-8,13,20,22H,1,6,9-12H2,2-4H3,(H,21,23);1H
InChIKeyVEVXAMAGNSJKBA-UHFFFAOYSA-N
MW384.90 g/mol
LogP2.69
Rot. Bonds8

About 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride

5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 3049541) has the molecular formula C19H29ClN2O4 and a molecular weight of 384.90 g/mol. Its IUPAC name is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID3049541
Molecular FormulaC19H29ClN2O4
Molecular Weight384.90 g/mol
Exact Mass384.18
IUPAC Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESC=CCOc1ccc(OCC(O)CNC(C)(C)C)c2c1NC(=O)CC2.Cl
InChIInChI=1S/C19H28N2O4.ClH/c1-5-10-24-16-8-7-15(14-6-9-17(23)21-18(14)16)25-12-13(22)11-20-19(2,3)4;/h5,7-8,13,20,22H,1,6,9-12H2,2-4H3,(H,21,23);1H
InChIKeyVEVXAMAGNSJKBA-UHFFFAOYSA-N
XLogP2.69
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 3049541) is 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride is C=CCOc1ccc(OCC(O)CNC(C)(C)C)c2c1NC(=O)CC2.Cl.
What is the InChIKey of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is VEVXAMAGNSJKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4.ClH/c1-5-10-24-16-8-7-15(14-6-9-17(23)21-18(14)16)25-12-13(22)11-20-19(2,3)4;/h5,7-8,13,20,22H,1,6,9-12H2,2-4H3,(H,21,23);1H.
What are the key properties of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 384.90 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-prop-2-enoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 3049541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).