ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate

C28H38N4O4 — CID 91013064

IUPACethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate
SMILES[C-]#[N+]C(C(=O)OCC)C1=CC(NCCNC2=CC(C)(C)CC(C(C#N)C(=O)OCC)=C2)=CC(C)(C)C1
InChIInChI=1S/C28H38N4O4/c1-8-35-25(33)23(18-29)19-12-21(16-27(3,4)14-19)31-10-11-32-22-13-20(15-28(5,6)17-22)24(30-7)26(34)36-9-2/h12-13,16-17,23-24,31-32H,8-11,14-15H2,1-6H3
InChIKeyYIHNWTMLPVSPEM-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.20
Rot. Bonds11

About ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate

ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate (PubChem CID 91013064) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate
PubChem CID91013064
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nameethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate
SMILES[C-]#[N+]C(C(=O)OCC)C1=CC(NCCNC2=CC(C)(C)CC(C(C#N)C(=O)OCC)=C2)=CC(C)(C)C1
InChIInChI=1S/C28H38N4O4/c1-8-35-25(33)23(18-29)19-12-21(16-27(3,4)14-19)31-10-11-32-22-13-20(15-28(5,6)17-22)24(30-7)26(34)36-9-2/h12-13,16-17,23-24,31-32H,8-11,14-15H2,1-6H3
InChIKeyYIHNWTMLPVSPEM-UHFFFAOYSA-N
XLogP4.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate?
The IUPAC name of ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate (CID 91013064) is ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate is [C-]#[N+]C(C(=O)OCC)C1=CC(NCCNC2=CC(C)(C)CC(C(C#N)C(=O)OCC)=C2)=CC(C)(C)C1.
What is the InChIKey of ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate?
The InChIKey is YIHNWTMLPVSPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-8-35-25(33)23(18-29)19-12-21(16-27(3,4)14-19)31-10-11-32-22-13-20(15-28(5,6)17-22)24(30-7)26(34)36-9-2/h12-13,16-17,23-24,31-32H,8-11,14-15H2,1-6H3.
What are the key properties of ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate?
ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate has a molecular weight of 494.64 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[3-[2-[[5-(2-ethoxy-1-isocyano-2-oxoethyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]amino]ethylamino]-5,5-dimethylcyclohexa-1,3-dien-1-yl]acetate is sourced from PubChem (CID 91013064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).