[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate

C18H21N3O4 — CID 55316955

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)N(CCC#N)CCC#N)cc1
InChIInChI=1S/C18H21N3O4/c1-15-4-6-16(7-5-15)24-13-8-18(23)25-14-17(22)21(11-2-9-19)12-3-10-20/h4-7H,2-3,8,11-14H2,1H3
InChIKeyLTGKTFIDASFYGG-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.96
Rot. Bonds10

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate (PubChem CID 55316955) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
PubChem CID55316955
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)N(CCC#N)CCC#N)cc1
InChIInChI=1S/C18H21N3O4/c1-15-4-6-16(7-5-15)24-13-8-18(23)25-14-17(22)21(11-2-9-19)12-3-10-20/h4-7H,2-3,8,11-14H2,1H3
InChIKeyLTGKTFIDASFYGG-UHFFFAOYSA-N
XLogP1.96
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55317010
[2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147727
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 16533251
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598139
N,N-bis(2-cyanoethyl)-2-(2-phenoxyethoxy)acetamide
CID 51095519
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855024
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316893
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 16534808
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 29377218
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 42967362
N,N-bis(2-cyanoethyl)-2-(2,6-dimethylphenoxy)acetamide
CID 51142804

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate (CID 55316955) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)OCC(=O)N(CCC#N)CCC#N)cc1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The InChIKey is LTGKTFIDASFYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-15-4-6-16(7-5-15)24-13-8-18(23)25-14-17(22)21(11-2-9-19)12-3-10-20/h4-7H,2-3,8,11-14H2,1H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate has a molecular weight of 343.38 g/mol, XLogP of 1.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 55316955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).