2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol

C16H26N2O2 — CID 75378764

IUPAC2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol
SMILESCCC1CN(C)c2ccccc2CN1CCOCCO
InChIInChI=1S/C16H26N2O2/c1-3-15-13-17(2)16-7-5-4-6-14(16)12-18(15)8-10-20-11-9-19/h4-7,15,19H,3,8-13H2,1-2H3
InChIKeyHUWVZCFQEYCYTO-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.73
Rot. Bonds6

About 2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol

2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol (PubChem CID 75378764) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol
PubChem CID75378764
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol
SMILESCCC1CN(C)c2ccccc2CN1CCOCCO
InChIInChI=1S/C16H26N2O2/c1-3-15-13-17(2)16-7-5-4-6-14(16)12-18(15)8-10-20-11-9-19/h4-7,15,19H,3,8-13H2,1-2H3
InChIKeyHUWVZCFQEYCYTO-UHFFFAOYSA-N
XLogP1.73
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol?
The IUPAC name of 2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol (CID 75378764) is 2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol.
What is the SMILES notation for 2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol?
The canonical SMILES for 2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol is CCC1CN(C)c2ccccc2CN1CCOCCO.
What is the InChIKey of 2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol?
The InChIKey is HUWVZCFQEYCYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-15-13-17(2)16-7-5-4-6-14(16)12-18(15)8-10-20-11-9-19/h4-7,15,19H,3,8-13H2,1-2H3.
What are the key properties of 2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol?
2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol has a molecular weight of 278.40 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)ethoxy]ethanol is sourced from PubChem (CID 75378764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).