ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate

C13H15N3O2 — CID 150802857

IUPACethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate
SMILESCCOC(=O)CN1C(N)=CN=Cc2ccccc21
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)9-16-11-6-4-3-5-10(11)7-15-8-12(16)14/h3-8H,2,9,14H2,1H3
InChIKeyKGFWTJMIAIPVOJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.25
Rot. Bonds3

About ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate

ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate (PubChem CID 150802857) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate
PubChem CID150802857
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate
SMILESCCOC(=O)CN1C(N)=CN=Cc2ccccc21
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)9-16-11-6-4-3-5-10(11)7-15-8-12(16)14/h3-8H,2,9,14H2,1H3
InChIKeyKGFWTJMIAIPVOJ-UHFFFAOYSA-N
XLogP1.25
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate?
The IUPAC name of ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate (CID 150802857) is ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate is CCOC(=O)CN1C(N)=CN=Cc2ccccc21.
What is the InChIKey of ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate?
The InChIKey is KGFWTJMIAIPVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-18-13(17)9-16-11-6-4-3-5-10(11)7-15-8-12(16)14/h3-8H,2,9,14H2,1H3.
What are the key properties of ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate?
ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate has a molecular weight of 245.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-1,4-benzodiazepin-1-yl)acetate is sourced from PubChem (CID 150802857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).