tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate

C17H22ClN3O2 — CID 133285940

IUPACtert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-8-4-7-20(9-10-21)15-6-5-14(18)11-13(15)12-19/h5-6,11H,4,7-10H2,1-3H3
InChIKeyYIHNZWAWMOOVKN-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate (PubChem CID 133285940) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
PubChem CID133285940
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Nametert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-8-4-7-20(9-10-21)15-6-5-14(18)11-13(15)12-19/h5-6,11H,4,7-10H2,1-3H3
InChIKeyYIHNZWAWMOOVKN-UHFFFAOYSA-N
XLogP3.66
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
CID 162725339
tert-butyl 4-[2-cyano-4-fluoro-5-(2-methylprop-1-enyl)phenyl]piperazine-1-carboxylate
CID 167443573
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate (CID 133285940) is tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate?
The InChIKey is YIHNZWAWMOOVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-17(2,3)23-16(22)21-8-4-7-20(9-10-21)15-6-5-14(18)11-13(15)12-19/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate has a molecular weight of 335.84 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 133285940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).