2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile

C14H19N3 — CID 71921549

IUPAC2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile
SMILESCCC1CN(C)c2ccccc2CN1CC#N
InChIInChI=1S/C14H19N3/c1-3-13-11-16(2)14-7-5-4-6-12(14)10-17(13)9-8-15/h4-7,13H,3,9-11H2,1-2H3
InChIKeyUQGPSFCWEKKURS-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.24
Rot. Bonds2

About 2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile

2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile (PubChem CID 71921549) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile
PubChem CID71921549
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile
SMILESCCC1CN(C)c2ccccc2CN1CC#N
InChIInChI=1S/C14H19N3/c1-3-13-11-16(2)14-7-5-4-6-12(14)10-17(13)9-8-15/h4-7,13H,3,9-11H2,1-2H3
InChIKeyUQGPSFCWEKKURS-UHFFFAOYSA-N
XLogP2.24
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile?
The IUPAC name of 2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile (CID 71921549) is 2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile?
The canonical SMILES for 2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile is CCC1CN(C)c2ccccc2CN1CC#N.
What is the InChIKey of 2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile?
The InChIKey is UQGPSFCWEKKURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-3-13-11-16(2)14-7-5-4-6-12(14)10-17(13)9-8-15/h4-7,13H,3,9-11H2,1-2H3.
What are the key properties of 2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile?
2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile is sourced from PubChem (CID 71921549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).