ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate

C18H28N2O4 — CID 143489448

IUPACethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate
SMILESCOC(=O)/C1=C/NCC(C)(C)Cc2ccccc2NC1.OCCO
InChIInChI=1S/C16H22N2O2.C2H6O2/c1-16(2)8-12-6-4-5-7-14(12)18-10-13(9-17-11-16)15(19)20-3;3-1-2-4/h4-7,9,17-18H,8,10-11H2,1-3H3;3-4H,1-2H2/b13-9+;
InChIKeyRKLCXFWDGPEJGH-KJEVSKRMSA-N
MW336.43 g/mol
LogP1.30
Rot. Bonds2

About ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate

ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate (PubChem CID 143489448) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate.

Molecular Properties

Compound Nameethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate
PubChem CID143489448
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nameethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate
SMILESCOC(=O)/C1=C/NCC(C)(C)Cc2ccccc2NC1.OCCO
InChIInChI=1S/C16H22N2O2.C2H6O2/c1-16(2)8-12-6-4-5-7-14(12)18-10-13(9-17-11-16)15(19)20-3;3-1-2-4/h4-7,9,17-18H,8,10-11H2,1-3H3;3-4H,1-2H2/b13-9+;
InChIKeyRKLCXFWDGPEJGH-KJEVSKRMSA-N
XLogP1.30
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate?
The IUPAC name of ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate (CID 143489448) is ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate.
What is the SMILES notation for ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate?
The canonical SMILES for ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate is COC(=O)/C1=C/NCC(C)(C)Cc2ccccc2NC1.OCCO.
What is the InChIKey of ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate?
The InChIKey is RKLCXFWDGPEJGH-KJEVSKRMSA-N. The full InChI is InChI=1S/C16H22N2O2.C2H6O2/c1-16(2)8-12-6-4-5-7-14(12)18-10-13(9-17-11-16)15(19)20-3;3-1-2-4/h4-7,9,17-18H,8,10-11H2,1-3H3;3-4H,1-2H2/b13-9+;.
What are the key properties of ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate?
ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 1.30, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;methyl (3E)-7,7-dimethyl-2,5,6,8-tetrahydro-1H-1,5-benzodiazecine-3-carboxylate is sourced from PubChem (CID 143489448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).