[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C20H27N3O4 — CID 2548655

IUPAC[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C20H27N3O4/c1-14(2)11-23(12-15(3)4)19(25)13-27-20(26)16-5-7-17(8-6-16)22-18(24)9-10-21/h5-8,14-15H,9,11-13H2,1-4H3,(H,22,24)
InChIKeyUOVIUSDAXAGIGV-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.84
Rot. Bonds9

About [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2548655) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2548655
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C20H27N3O4/c1-14(2)11-23(12-15(3)4)19(25)13-27-20(26)16-5-7-17(8-6-16)22-18(24)9-10-21/h5-8,14-15H,9,11-13H2,1-4H3,(H,22,24)
InChIKeyUOVIUSDAXAGIGV-UHFFFAOYSA-N
XLogP2.84
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2099680
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662901
2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 32697295
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548621
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663056
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2548655) is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is CC(C)CN(CC(C)C)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is UOVIUSDAXAGIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-14(2)11-23(12-15(3)4)19(25)13-27-20(26)16-5-7-17(8-6-16)22-18(24)9-10-21/h5-8,14-15H,9,11-13H2,1-4H3,(H,22,24).
What are the key properties of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 373.45 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2548655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).