2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide

C20H28N2O4 — CID 171517547

IUPAC2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide
SMILESCc1cc(=O)oc2cc(OCCNC(=O)C(CCN)C(C)(C)C)ccc12
InChIInChI=1S/C20H28N2O4/c1-13-11-18(23)26-17-12-14(5-6-15(13)17)25-10-9-22-19(24)16(7-8-21)20(2,3)4/h5-6,11-12,16H,7-10,21H2,1-4H3,(H,22,24)
InChIKeyLWRIGTZDMULHDP-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.61
Rot. Bonds7

About 2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide

2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide (PubChem CID 171517547) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide
PubChem CID171517547
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide
SMILESCc1cc(=O)oc2cc(OCCNC(=O)C(CCN)C(C)(C)C)ccc12
InChIInChI=1S/C20H28N2O4/c1-13-11-18(23)26-17-12-14(5-6-15(13)17)25-10-9-22-19(24)16(7-8-21)20(2,3)4/h5-6,11-12,16H,7-10,21H2,1-4H3,(H,22,24)
InChIKeyLWRIGTZDMULHDP-UHFFFAOYSA-N
XLogP2.61
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-2-oxochromen-7-yl)oxypropyl prop-2-enoate
CID 166523791
N-[2-(2-fluorophenoxy)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7927599
7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
CID 89150777
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844184
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844105
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
tert-butyl N-[2-[2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxy-2-(4-methylphenyl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate;molecular hydrogen
CID 144806973
5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
CID 60673473
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide?
The IUPAC name of 2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide (CID 171517547) is 2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide.
What is the SMILES notation for 2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide?
The canonical SMILES for 2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide is Cc1cc(=O)oc2cc(OCCNC(=O)C(CCN)C(C)(C)C)ccc12.
What is the InChIKey of 2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide?
The InChIKey is LWRIGTZDMULHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13-11-18(23)26-17-12-14(5-6-15(13)17)25-10-9-22-19(24)16(7-8-21)20(2,3)4/h5-6,11-12,16H,7-10,21H2,1-4H3,(H,22,24).
What are the key properties of 2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide?
2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide has a molecular weight of 360.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-3,3-dimethyl-N-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]butanamide is sourced from PubChem (CID 171517547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).