ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate

C14H16N2O3 — CID 54204716

IUPACethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(OC)c2N=C(N)C1
InChIInChI=1S/C14H16N2O3/c1-3-19-14(17)10-7-9-5-4-6-11(18-2)13(9)16-12(15)8-10/h4-7H,3,8H2,1-2H3,(H2,15,16)
InChIKeyPRRSEPNMFSYRPK-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.03
Rot. Bonds3

About ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate

ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate (PubChem CID 54204716) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate
PubChem CID54204716
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(OC)c2N=C(N)C1
InChIInChI=1S/C14H16N2O3/c1-3-19-14(17)10-7-9-5-4-6-11(18-2)13(9)16-12(15)8-10/h4-7H,3,8H2,1-2H3,(H2,15,16)
InChIKeyPRRSEPNMFSYRPK-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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Related Compounds

ethyl 2-amino-6-methoxy-3H-1-benzazepine-4-carboxylate
CID 54037624
ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate
CID 171807787
ethyl 2-methyl-3H-1-benzazepine-4-carboxylate
CID 16751993
ethyl 1H-indene-2-carboxylate
CID 15378309
ethyl 2-amino-8-(6-ethyl-3-pyridinyl)-3H-1-benzazepine-4-carboxylate
CID 165081247
ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate
CID 56651449
ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate
CID 11481719
ethyl 2-amino-5-(2-methoxyphenyl)-4-methylthiophene-3-carboxylate
CID 10565518
ethyl 3-methoxy-2-propanoylbenzoate
CID 134642585
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
methyl 7-amino-1H-indene-2-carboxylate
CID 160669454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate (CID 54204716) is ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2cccc(OC)c2N=C(N)C1.
What is the InChIKey of ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate?
The InChIKey is PRRSEPNMFSYRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-19-14(17)10-7-9-5-4-6-11(18-2)13(9)16-12(15)8-10/h4-7H,3,8H2,1-2H3,(H2,15,16).
What are the key properties of ethyl 2-amino-9-methoxy-3H-1-benzazepine-4-carboxylate?
ethyl 2-amino-9-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-9-methoxy-3H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 54204716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).