ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

C13H15N3O2 — CID 3671479

IUPACethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1N
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)11-8(2)15-9-6-4-5-7-10(9)16-12(11)14/h4-7,15H,3H2,1-2H3,(H2,14,16)
InChIKeyGPILVEXLISFHOO-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.94
Rot. Bonds2

About ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 3671479) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID3671479
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1N
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)11-8(2)15-9-6-4-5-7-10(9)16-12(11)14/h4-7,15H,3H2,1-2H3,(H2,14,16)
InChIKeyGPILVEXLISFHOO-UHFFFAOYSA-N
XLogP1.94
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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AP-013/40848483
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Ethyl 2-imino-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate
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ethyl 2-cyano-2-(1H-quinoxalin-2-ylidene)acetate
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ethyl 2-cyano-2-[3-(dibutylamino)-1H-quinoxalin-2-ylidene]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (CID 3671479) is ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1N.
What is the InChIKey of ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is GPILVEXLISFHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-18-13(17)11-8(2)15-9-6-4-5-7-10(9)16-12(11)14/h4-7,15H,3H2,1-2H3,(H2,14,16).
What are the key properties of ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 3671479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).