acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one

C22H30N2O6 — CID 172896663

IUPACacetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
SMILESCC(=O)O.CCc1cc(=O)oc2cc(OC(C)C(=O)N3CCC(CN)CC3)ccc12
InChIInChI=1S/C20H26N2O4.C2H4O2/c1-3-15-10-19(23)26-18-11-16(4-5-17(15)18)25-13(2)20(24)22-8-6-14(12-21)7-9-22;1-2(3)4/h4-5,10-11,13-14H,3,6-9,12,21H2,1-2H3;1H3,(H,3,4)
InChIKeyFEZKAFIJJMKXTJ-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.41
Rot. Bonds5

About acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one

acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one (PubChem CID 172896663) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one.

Molecular Properties

Compound Nameacetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
PubChem CID172896663
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Nameacetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
SMILESCC(=O)O.CCc1cc(=O)oc2cc(OC(C)C(=O)N3CCC(CN)CC3)ccc12
InChIInChI=1S/C20H26N2O4.C2H4O2/c1-3-15-10-19(23)26-18-11-16(4-5-17(15)18)25-13(2)20(24)22-8-6-14(12-21)7-9-22;1-2(3)4/h4-5,10-11,13-14H,3,6-9,12,21H2,1-2H3;1H3,(H,3,4)
InChIKeyFEZKAFIJJMKXTJ-UHFFFAOYSA-N
XLogP2.41
TPSA123.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 171910311
4-ethyl-7-[1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxychromen-2-one
CID 171912720
8-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]-1-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 171907016
7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 7091144
4-ethyl-7-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxychromen-2-one
CID 171908811
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxypropanamide
CID 171916185
4-ethyl-7-[1-oxo-1-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]propan-2-yl]oxychromen-2-one
CID 171912201
1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
CID 146306482
(2R)-2-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 135639471
4-methyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxychromen-2-one
CID 734865
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide
CID 4906505
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942

Frequently Asked Questions

What is the IUPAC name of acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one?
The IUPAC name of acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one (CID 172896663) is acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one.
What is the SMILES notation for acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one?
The canonical SMILES for acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one is CC(=O)O.CCc1cc(=O)oc2cc(OC(C)C(=O)N3CCC(CN)CC3)ccc12.
What is the InChIKey of acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one?
The InChIKey is FEZKAFIJJMKXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4.C2H4O2/c1-3-15-10-19(23)26-18-11-16(4-5-17(15)18)25-13(2)20(24)22-8-6-14(12-21)7-9-22;1-2(3)4/h4-5,10-11,13-14H,3,6-9,12,21H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one?
acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one has a molecular weight of 418.49 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one is sourced from PubChem (CID 172896663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).