N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide

C13H19N3O — CID 63101501

IUPACN-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide
SMILESCC(=O)NCCN1CCNCc2ccccc21
InChIInChI=1S/C13H19N3O/c1-11(17)15-7-9-16-8-6-14-10-12-4-2-3-5-13(12)16/h2-5,14H,6-10H2,1H3,(H,15,17)
InChIKeyJUQBLOSGZBNPLV-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.73
Rot. Bonds3

About N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide

N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide (PubChem CID 63101501) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide
PubChem CID63101501
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide
SMILESCC(=O)NCCN1CCNCc2ccccc21
InChIInChI=1S/C13H19N3O/c1-11(17)15-7-9-16-8-6-14-10-12-4-2-3-5-13(12)16/h2-5,14H,6-10H2,1H3,(H,15,17)
InChIKeyJUQBLOSGZBNPLV-UHFFFAOYSA-N
XLogP0.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide?
The IUPAC name of N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide (CID 63101501) is N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide is CC(=O)NCCN1CCNCc2ccccc21.
What is the InChIKey of N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide?
The InChIKey is JUQBLOSGZBNPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-11(17)15-7-9-16-8-6-14-10-12-4-2-3-5-13(12)16/h2-5,14H,6-10H2,1H3,(H,15,17).
What are the key properties of N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide?
N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide has a molecular weight of 233.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide is sourced from PubChem (CID 63101501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).