2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone

C13H19N3O — CID 84627549

IUPAC2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESCCc1cccc2c1N(C(=O)CN)CCCN2
InChIInChI=1S/C13H19N3O/c1-2-10-5-3-6-11-13(10)16(12(17)9-14)8-4-7-15-11/h3,5-6,15H,2,4,7-9,14H2,1H3
InChIKeyFFJOCXGNIOHVCJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.36
Rot. Bonds2

About 2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone

2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (PubChem CID 84627549) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
PubChem CID84627549
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESCCc1cccc2c1N(C(=O)CN)CCCN2
InChIInChI=1S/C13H19N3O/c1-2-10-5-3-6-11-13(10)16(12(17)9-14)8-4-7-15-11/h3,5-6,15H,2,4,7-9,14H2,1H3
InChIKeyFFJOCXGNIOHVCJ-UHFFFAOYSA-N
XLogP1.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The IUPAC name of 2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (CID 84627549) is 2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.
What is the SMILES notation for 2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The canonical SMILES for 2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is CCc1cccc2c1N(C(=O)CN)CCCN2.
What is the InChIKey of 2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The InChIKey is FFJOCXGNIOHVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-10-5-3-6-11-13(10)16(12(17)9-14)8-4-7-15-11/h3,5-6,15H,2,4,7-9,14H2,1H3.
What are the key properties of 2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone has a molecular weight of 233.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is sourced from PubChem (CID 84627549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).