ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate

C11H18N2O2 — CID 66873586

IUPACethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(NC)C=CC(NC)=CC1
InChIInChI=1S/C11H18N2O2/c1-4-15-10(14)11(13-3)7-5-9(12-2)6-8-11/h5-7,12-13H,4,8H2,1-3H3
InChIKeyQJNWJBHJIZIDSP-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.57
Rot. Bonds4

About ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate

ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 66873586) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
PubChem CID66873586
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(NC)C=CC(NC)=CC1
InChIInChI=1S/C11H18N2O2/c1-4-15-10(14)11(13-3)7-5-9(12-2)6-8-11/h5-7,12-13H,4,8H2,1-3H3
InChIKeyQJNWJBHJIZIDSP-UHFFFAOYSA-N
XLogP0.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-1H-pyridine-2-carboxylate
CID 21219562
2-Ethylhexyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 67062846
1,4-Bis(methylamino)cyclohexa-2,4-diene-1-carboxylic acid
CID 68808344
Octyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 77620853
Pentyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 86702318
Methyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate
CID 86741631
Ethyl 2-(1,2-dihydropyridin-4-yl)-2-(dimethylamino)acetate
CID 117691710
Ethyl 1,4-diaminocyclohexa-2,4-diene-1-carboxylate
CID 140494288
Ethyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate
CID 141037978
methyl 1H-quinoline-8a-carboxylate
CID 141148434
Tert-butyl 4-amino-1-(methoxycarbonylamino)cyclohexa-2,4-diene-1-carboxylate
CID 141363301
2-(Dimethylamino)ethyl 4-(butylamino)cyclohexa-2,4-diene-1-carboxylate
CID 145751331

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate (CID 66873586) is ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(NC)C=CC(NC)=CC1.
What is the InChIKey of ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is QJNWJBHJIZIDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-15-10(14)11(13-3)7-5-9(12-2)6-8-11/h5-7,12-13H,4,8H2,1-3H3.
What are the key properties of ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate?
ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-bis(methylamino)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 66873586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).