ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate

C14H16N2O3 — CID 54037624

IUPACethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2c(cccc2OC)N=C(N)C1
InChIInChI=1S/C14H16N2O3/c1-3-19-14(17)9-7-10-11(16-13(15)8-9)5-4-6-12(10)18-2/h4-7H,3,8H2,1-2H3,(H2,15,16)
InChIKeyLKCBDRHSXRTANR-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.03
Rot. Bonds3

About ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate

ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate (PubChem CID 54037624) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate
PubChem CID54037624
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2c(cccc2OC)N=C(N)C1
InChIInChI=1S/C14H16N2O3/c1-3-19-14(17)9-7-10-11(16-13(15)8-9)5-4-6-12(10)18-2/h4-7H,3,8H2,1-2H3,(H2,15,16)
InChIKeyLKCBDRHSXRTANR-UHFFFAOYSA-N
XLogP2.03
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate (CID 54037624) is ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2c(cccc2OC)N=C(N)C1.
What is the InChIKey of ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate?
The InChIKey is LKCBDRHSXRTANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-19-14(17)9-7-10-11(16-13(15)8-9)5-4-6-12(10)18-2/h4-7H,3,8H2,1-2H3,(H2,15,16).
What are the key properties of ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate?
ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 54037624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).