1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone

C16H24N2O2 — CID 111544071

IUPAC1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
SMILESCC(=O)N1CCCN(CCCCCO)c2ccccc21
InChIInChI=1S/C16H24N2O2/c1-14(20)18-12-7-11-17(10-5-2-6-13-19)15-8-3-4-9-16(15)18/h3-4,8-9,19H,2,5-7,10-13H2,1H3
InChIKeyNBTVNOXNNASVBG-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.41
Rot. Bonds5

About 1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone

1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone (PubChem CID 111544071) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
PubChem CID111544071
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
SMILESCC(=O)N1CCCN(CCCCCO)c2ccccc21
InChIInChI=1S/C16H24N2O2/c1-14(20)18-12-7-11-17(10-5-2-6-13-19)15-8-3-4-9-16(15)18/h3-4,8-9,19H,2,5-7,10-13H2,1H3
InChIKeyNBTVNOXNNASVBG-UHFFFAOYSA-N
XLogP2.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
The IUPAC name of 1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone (CID 111544071) is 1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
The canonical SMILES for 1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone is CC(=O)N1CCCN(CCCCCO)c2ccccc21.
What is the InChIKey of 1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
The InChIKey is NBTVNOXNNASVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-14(20)18-12-7-11-17(10-5-2-6-13-19)15-8-3-4-9-16(15)18/h3-4,8-9,19H,2,5-7,10-13H2,1H3.
What are the key properties of 1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone is sourced from PubChem (CID 111544071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).