[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

C24H29N3O4 — CID 5140869

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESN#CCCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C24H29N3O4/c25-7-4-8-27(20-5-2-1-3-6-20)21(28)16-31-22(29)15-26-23(30)24-12-17-9-18(13-24)11-19(10-17)14-24/h1-3,5-6,17-19H,4,8-16H2,(H,26,30)
InChIKeyGWXBLQIARKOTPB-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.81
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 5140869) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID5140869
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESN#CCCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C24H29N3O4/c25-7-4-8-27(20-5-2-1-3-6-20)21(28)16-31-22(29)15-26-23(30)24-12-17-9-18(13-24)11-19(10-17)14-24/h1-3,5-6,17-19H,4,8-16H2,(H,26,30)
InChIKeyGWXBLQIARKOTPB-UHFFFAOYSA-N
XLogP2.81
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (CID 5140869) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is N#CCCN(C(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is GWXBLQIARKOTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c25-7-4-8-27(20-5-2-1-3-6-20)21(28)16-31-22(29)15-26-23(30)24-12-17-9-18(13-24)11-19(10-17)14-24/h1-3,5-6,17-19H,4,8-16H2,(H,26,30).
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 423.51 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 5140869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).