5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride

C20H27ClN2O4 — CID 172896915

IUPAC5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCCC(CN)C3)c12.Cl
InChIInChI=1S/C20H26N2O4.ClH/c1-3-15-9-19(24)26-17-8-13(2)7-16(20(15)17)25-12-18(23)22-6-4-5-14(10-21)11-22;/h7-9,14H,3-6,10-12,21H2,1-2H3;1H
InChIKeyNOATWWMTBFMXKS-UHFFFAOYSA-N
MW394.90 g/mol
LogP2.66
Rot. Bonds5

About 5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride

5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride (PubChem CID 172896915) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is 5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
PubChem CID172896915
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCCC(CN)C3)c12.Cl
InChIInChI=1S/C20H26N2O4.ClH/c1-3-15-9-19(24)26-17-8-13(2)7-16(20(15)17)25-12-18(23)22-6-4-5-14(10-21)11-22;/h7-9,14H,3-6,10-12,21H2,1-2H3;1H
InChIKeyNOATWWMTBFMXKS-UHFFFAOYSA-N
XLogP2.66
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
4-ethyl-7-methyl-5-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy]chromen-2-one
CID 171912684
(4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 171908720
2-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 171907332
(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 171386833
(3aS,6aS)-5-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 171914201
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
CID 171387322
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide
CID 99796950
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611762
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611763
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 124611774
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride?
The IUPAC name of 5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride (CID 172896915) is 5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride.
What is the SMILES notation for 5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride?
The canonical SMILES for 5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride is CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCCC(CN)C3)c12.Cl.
What is the InChIKey of 5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride?
The InChIKey is NOATWWMTBFMXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4.ClH/c1-3-15-9-19(24)26-17-8-13(2)7-16(20(15)17)25-12-18(23)22-6-4-5-14(10-21)11-22;/h7-9,14H,3-6,10-12,21H2,1-2H3;1H.
What are the key properties of 5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride?
5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride has a molecular weight of 394.90 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride is sourced from PubChem (CID 172896915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).