5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride

C27H31ClN2O4 — CID 12751844

IUPAC5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride
SMILESCN1C(=O)CCc2c(OCC(O)CNCc3ccccc3)ccc(OCc3ccccc3)c21.Cl
InChIInChI=1S/C27H30N2O4.ClH/c1-29-26(31)15-12-23-24(33-19-22(30)17-28-16-20-8-4-2-5-9-20)13-14-25(27(23)29)32-18-21-10-6-3-7-11-21;/h2-11,13-14,22,28,30H,12,15-19H2,1H3;1H
InChIKeyXIFMJPRVQJSJSL-UHFFFAOYSA-N
MW483.01 g/mol
LogP4.13
Rot. Bonds10

About 5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride

5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride (PubChem CID 12751844) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is 5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride.

Molecular Properties

Compound Name5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride
PubChem CID12751844
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Name5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride
SMILESCN1C(=O)CCc2c(OCC(O)CNCc3ccccc3)ccc(OCc3ccccc3)c21.Cl
InChIInChI=1S/C27H30N2O4.ClH/c1-29-26(31)15-12-23-24(33-19-22(30)17-28-16-20-8-4-2-5-9-20)13-14-25(27(23)29)32-18-21-10-6-3-7-11-21;/h2-11,13-14,22,28,30H,12,15-19H2,1H3;1H
InChIKeyXIFMJPRVQJSJSL-UHFFFAOYSA-N
XLogP4.13
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-1-methyl-8-prop-2-enoxy-3,4-dihydroquinolin-2-one
CID 70581346
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CID 10707267
1-(benzylamino)-3-[(3-methyl-4H-pyrimidin-2-yl)oxy]propan-2-ol
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CID 4149614
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
1-[(4-methylphenyl)methylamino]-3-phenylmethoxypropan-2-ol
CID 60632327
1-(benzylamino)-3-phenoxypropan-2-ol;ethane;methyl 2-methoxyacetate
CID 91403066
1-[3-(benzylamino)-2-hydroxypropyl]pyrrolidin-2-one
CID 10957051
1-(2-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632285
5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-1-methyl-3,4-dihydroquinolin-2-one;hydrochloride
CID 24845902

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride?
The IUPAC name of 5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride (CID 12751844) is 5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride.
What is the SMILES notation for 5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride?
The canonical SMILES for 5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride is CN1C(=O)CCc2c(OCC(O)CNCc3ccccc3)ccc(OCc3ccccc3)c21.Cl.
What is the InChIKey of 5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride?
The InChIKey is XIFMJPRVQJSJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4.ClH/c1-29-26(31)15-12-23-24(33-19-22(30)17-28-16-20-8-4-2-5-9-20)13-14-25(27(23)29)32-18-21-10-6-3-7-11-21;/h2-11,13-14,22,28,30H,12,15-19H2,1H3;1H.
What are the key properties of 5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride?
5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride has a molecular weight of 483.01 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzylamino)-2-hydroxypropoxy]-1-methyl-8-phenylmethoxy-3,4-dihydroquinolin-2-one;hydrochloride is sourced from PubChem (CID 12751844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).