ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate

C20H22N2O4 — CID 2875816

IUPACethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)OCC)c1ccccc1CC2
InChIInChI=1S/C20H22N2O4/c1-3-25-19(23)21-16-12-11-15-10-9-14-7-5-6-8-17(14)22(18(15)13-16)20(24)26-4-2/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,21,23)
InChIKeyLBSZWGCDVZHZIZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.65
Rot. Bonds3

About ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate

ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate (PubChem CID 2875816) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate.

Molecular Properties

Compound Nameethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
PubChem CID2875816
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nameethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)OCC)c1ccccc1CC2
InChIInChI=1S/C20H22N2O4/c1-3-25-19(23)21-16-12-11-15-10-9-14-7-5-6-8-17(14)22(18(15)13-16)20(24)26-4-2/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,21,23)
InChIKeyLBSZWGCDVZHZIZ-UHFFFAOYSA-N
XLogP4.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
The IUPAC name of ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate (CID 2875816) is ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate.
What is the SMILES notation for ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
The canonical SMILES for ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)OCC)c1ccccc1CC2.
What is the InChIKey of ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
The InChIKey is LBSZWGCDVZHZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-25-19(23)21-16-12-11-15-10-9-14-7-5-6-8-17(14)22(18(15)13-16)20(24)26-4-2/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,21,23).
What are the key properties of ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate is sourced from PubChem (CID 2875816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).