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

C13H18N2O — CID 84623033

IUPAC1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESCCc1cccc2c1N(C(C)=O)CCCN2
InChIInChI=1S/C13H18N2O/c1-3-11-6-4-7-12-13(11)15(10(2)16)9-5-8-14-12/h4,6-7,14H,3,5,8-9H2,1-2H3
InChIKeyFIXZKNGEBSNYJZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.42
Rot. Bonds1

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

1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (PubChem CID 84623033) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
PubChem CID84623033
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
SMILESCCc1cccc2c1N(C(C)=O)CCCN2
InChIInChI=1S/C13H18N2O/c1-3-11-6-4-7-12-13(11)15(10(2)16)9-5-8-14-12/h4,6-7,14H,3,5,8-9H2,1-2H3
InChIKeyFIXZKNGEBSNYJZ-UHFFFAOYSA-N
XLogP2.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The IUPAC name of 1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone (CID 84623033) is 1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone.
What is the SMILES notation for 1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The canonical SMILES for 1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is CCc1cccc2c1N(C(C)=O)CCCN2.
What is the InChIKey of 1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
The InChIKey is FIXZKNGEBSNYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-11-6-4-7-12-13(11)15(10(2)16)9-5-8-14-12/h4,6-7,14H,3,5,8-9H2,1-2H3.
What are the key properties of 1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone?
1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone has a molecular weight of 218.30 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone is sourced from PubChem (CID 84623033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).