tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile

C22H27N3O2 — CID 174733781

IUPACtert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile
SMILESCC(C)(C)OC=O.N#Cc1ccc(C2CNCCN2c2ccccc2)cc1
InChIInChI=1S/C17H17N3.C5H10O2/c18-12-14-6-8-15(9-7-14)17-13-19-10-11-20(17)16-4-2-1-3-5-16;1-5(2,3)7-4-6/h1-9,17,19H,10-11,13H2;4H,1-3H3
InChIKeyTXSOAYBYYDHFAK-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile

tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile (PubChem CID 174733781) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile.

Molecular Properties

Compound Nametert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile
PubChem CID174733781
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Nametert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile
SMILESCC(C)(C)OC=O.N#Cc1ccc(C2CNCCN2c2ccccc2)cc1
InChIInChI=1S/C17H17N3.C5H10O2/c18-12-14-6-8-15(9-7-14)17-13-19-10-11-20(17)16-4-2-1-3-5-16;1-5(2,3)7-4-6/h1-9,17,19H,10-11,13H2;4H,1-3H3
InChIKeyTXSOAYBYYDHFAK-UHFFFAOYSA-N
XLogP3.67
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile?
The IUPAC name of tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile (CID 174733781) is tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile.
What is the SMILES notation for tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile?
The canonical SMILES for tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile is CC(C)(C)OC=O.N#Cc1ccc(C2CNCCN2c2ccccc2)cc1.
What is the InChIKey of tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile?
The InChIKey is TXSOAYBYYDHFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3.C5H10O2/c18-12-14-6-8-15(9-7-14)17-13-19-10-11-20(17)16-4-2-1-3-5-16;1-5(2,3)7-4-6/h1-9,17,19H,10-11,13H2;4H,1-3H3.
What are the key properties of tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile?
tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile has a molecular weight of 365.48 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-(1-phenylpiperazin-2-yl)benzonitrile is sourced from PubChem (CID 174733781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).