4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile

C17H25N3 — CID 75393968

IUPAC4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile
SMILESCC1CN(C)c2ccccc2CN1CCC(C)(C)C#N
InChIInChI=1S/C17H25N3/c1-14-11-19(4)16-8-6-5-7-15(16)12-20(14)10-9-17(2,3)13-18/h5-8,14H,9-12H2,1-4H3
InChIKeyDVIMNRBQMAEPKA-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.27
Rot. Bonds3

About 4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile

4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile (PubChem CID 75393968) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile
PubChem CID75393968
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile
SMILESCC1CN(C)c2ccccc2CN1CCC(C)(C)C#N
InChIInChI=1S/C17H25N3/c1-14-11-19(4)16-8-6-5-7-15(16)12-20(14)10-9-17(2,3)13-18/h5-8,14H,9-12H2,1-4H3
InChIKeyDVIMNRBQMAEPKA-UHFFFAOYSA-N
XLogP3.27
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile (CID 75393968) is 4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile is CC1CN(C)c2ccccc2CN1CCC(C)(C)C#N.
What is the InChIKey of 4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile?
The InChIKey is DVIMNRBQMAEPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-14-11-19(4)16-8-6-5-7-15(16)12-20(14)10-9-17(2,3)13-18/h5-8,14H,9-12H2,1-4H3.
What are the key properties of 4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile?
4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile has a molecular weight of 271.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 75393968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).