2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide

C22H30N4O3 — CID 110532508

IUPAC2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide
SMILESCCOc1cc(-c2n[nH]c3c2N2CCC3CC2)ccc1OCC(=O)N(CC)CC
InChIInChI=1S/C22H30N4O3/c1-4-25(5-2)19(27)14-29-17-8-7-16(13-18(17)28-6-3)21-22-20(23-24-21)15-9-11-26(22)12-10-15/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,23,24)
InChIKeySQOCPOMPUCLLED-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.42
Rot. Bonds8

About 2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide

2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide (PubChem CID 110532508) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide
PubChem CID110532508
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide
SMILESCCOc1cc(-c2n[nH]c3c2N2CCC3CC2)ccc1OCC(=O)N(CC)CC
InChIInChI=1S/C22H30N4O3/c1-4-25(5-2)19(27)14-29-17-8-7-16(13-18(17)28-6-3)21-22-20(23-24-21)15-9-11-26(22)12-10-15/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,23,24)
InChIKeySQOCPOMPUCLLED-UHFFFAOYSA-N
XLogP3.42
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-ethoxy-4-(5-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)phenoxy]-N,N-diethylacetamide
CID 110532395
3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110534979
2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol
CID 136822352
3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110535039
3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110536229
2-[2-ethoxy-4-(1-ethylimidazol-2-yl)phenoxy]-N,N-diethylacetamide
CID 110536164
2-(2-ethoxyphenoxy)-N,N-diethylacetamide
CID 60625239
2-[2-ethoxy-4-(4-oxo-2,3-dihydro-1H-quinolin-2-yl)phenoxy]-N,N-diethylacetamide
CID 110532677
3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110534662
2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide
CID 110521907
propan-2-yl 6-butyl-4-[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846890
N,N-diethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 60626763

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide (CID 110532508) is 2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide is CCOc1cc(-c2n[nH]c3c2N2CCC3CC2)ccc1OCC(=O)N(CC)CC.
What is the InChIKey of 2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide?
The InChIKey is SQOCPOMPUCLLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-25(5-2)19(27)14-29-17-8-7-16(13-18(17)28-6-3)21-22-20(23-24-21)15-9-11-26(22)12-10-15/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide?
2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide has a molecular weight of 398.51 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 110532508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).