methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate

C27H33N3O6 — CID 155169603

IUPACmethyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate
SMILESCCN(CC)c1ccc2c(C)c(CCNC(=O)NCc3cccc(OCC(=O)OC)c3)c(=O)oc2c1
InChIInChI=1S/C27H33N3O6/c1-5-30(6-2)20-10-11-22-18(3)23(26(32)36-24(22)15-20)12-13-28-27(33)29-16-19-8-7-9-21(14-19)35-17-25(31)34-4/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3,(H2,28,29,33)
InChIKeyJSWPHOTUCRBMPX-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.54
Rot. Bonds11

About methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate

methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate (PubChem CID 155169603) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate
PubChem CID155169603
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Namemethyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate
SMILESCCN(CC)c1ccc2c(C)c(CCNC(=O)NCc3cccc(OCC(=O)OC)c3)c(=O)oc2c1
InChIInChI=1S/C27H33N3O6/c1-5-30(6-2)20-10-11-22-18(3)23(26(32)36-24(22)15-20)12-13-28-27(33)29-16-19-8-7-9-21(14-19)35-17-25(31)34-4/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3,(H2,28,29,33)
InChIKeyJSWPHOTUCRBMPX-UHFFFAOYSA-N
XLogP3.54
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
CID 155169454
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate
CID 164804539
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate
CID 164804564
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(1H-pyrazol-4-yl)phenyl]methyl]carbamate
CID 164804556
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4914211
3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide
CID 167146206
N-[2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl]acetamide
CID 167146208
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate
CID 164804483
methyl 2-[7-[2-(diethylamino)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1297076
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 1304991
N-[[4-(diethylamino)phenyl]methyl]-2-(3-methoxyphenoxy)acetamide
CID 94614124
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate (CID 155169603) is methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate is CCN(CC)c1ccc2c(C)c(CCNC(=O)NCc3cccc(OCC(=O)OC)c3)c(=O)oc2c1.
What is the InChIKey of methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate?
The InChIKey is JSWPHOTUCRBMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-5-30(6-2)20-10-11-22-18(3)23(26(32)36-24(22)15-20)12-13-28-27(33)29-16-19-8-7-9-21(14-19)35-17-25(31)34-4/h7-11,14-15H,5-6,12-13,16-17H2,1-4H3,(H2,28,29,33).
What are the key properties of methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate?
methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate has a molecular weight of 495.58 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethylcarbamoylamino]methyl]phenoxy]acetate is sourced from PubChem (CID 155169603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).