tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C27H32N4O4 — CID 18016083

About tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18016083) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18016083
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CC#N)C(=O)CNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C27H32N4O4/c1-7-20-12-9-13-21(16-20)24(25(33)30-23-18(2)10-8-11-19(23)3)31(15-14-28)22(32)17-29-26(34)35-27(4,5)6/h7-13,16,24H,1,15,17H2,2-6H3,(H,29,34)(H,30,33)
• InChIKey: XMDGOWNIYMIWAS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18016083) is tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is C=Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CC#N)C(=O)CNC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is XMDGOWNIYMIWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-7-20-12-9-13-21(16-20)24(25(33)30-23-18(2)10-8-11-19(23)3)31(15-14-28)22(32)17-29-26(34)35-27(4,5)6/h7-13,16,24H,1,15,17H2,2-6H3,(H,29,34)(H,30,33).

What are the key properties of tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 476.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).