dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate

C22H34N2O4 — CID 91593668

IUPACdimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC(NC2CCCCC2)=C(C(=O)OC)CC1NC1CCCCC1
InChIInChI=1S/C22H34N2O4/c1-27-21(25)17-13-20(24-16-11-7-4-8-12-16)18(22(26)28-2)14-19(17)23-15-9-5-3-6-10-15/h13,15-16,19,23-24H,3-12,14H2,1-2H3
InChIKeyQUBXZFFZVTUBCY-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.13
Rot. Bonds6

About dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate

dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate (PubChem CID 91593668) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate
PubChem CID91593668
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namedimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=CC(NC2CCCCC2)=C(C(=O)OC)CC1NC1CCCCC1
InChIInChI=1S/C22H34N2O4/c1-27-21(25)17-13-20(24-16-11-7-4-8-12-16)18(22(26)28-2)14-19(17)23-15-9-5-3-6-10-15/h13,15-16,19,23-24H,3-12,14H2,1-2H3
InChIKeyQUBXZFFZVTUBCY-UHFFFAOYSA-N
XLogP3.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate (CID 91593668) is dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate is COC(=O)C1=CC(NC2CCCCC2)=C(C(=O)OC)CC1NC1CCCCC1.
What is the InChIKey of dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate?
The InChIKey is QUBXZFFZVTUBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-27-21(25)17-13-20(24-16-11-7-4-8-12-16)18(22(26)28-2)14-19(17)23-15-9-5-3-6-10-15/h13,15-16,19,23-24H,3-12,14H2,1-2H3.
What are the key properties of dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate?
dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis(cyclohexylamino)cyclohexa-1,3-diene-1,4-dicarboxylate is sourced from PubChem (CID 91593668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).