[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate

C24H23N3O4 — CID 55504894

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23N3O4/c25-14-4-16-27(17-5-15-26)23(29)18-31-24(30)13-12-22(28)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h1-3,6-11H,4-5,12-13,16-18H2
InChIKeyGNRDBBACKYRAJR-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.52
Rot. Bonds11

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate (PubChem CID 55504894) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
PubChem CID55504894
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23N3O4/c25-14-4-16-27(17-5-15-26)23(29)18-31-24(30)13-12-22(28)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h1-3,6-11H,4-5,12-13,16-18H2
InChIKeyGNRDBBACKYRAJR-UHFFFAOYSA-N
XLogP3.52
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate (CID 55504894) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate is N#CCCN(CCC#N)C(=O)COC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate?
The InChIKey is GNRDBBACKYRAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c25-14-4-16-27(17-5-15-26)23(29)18-31-24(30)13-12-22(28)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h1-3,6-11H,4-5,12-13,16-18H2.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-oxo-4-(4-phenylphenyl)butanoate has a molecular weight of 417.47 g/mol, XLogP of 3.52, 11 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] 4-oxo-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 55504894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).