tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate

C23H33N3O2 — CID 134432038

IUPACtert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C2CCC(C#N)(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H33N3O2/c1-22(2,3)28-21(27)26-15-7-14-25(16-17-26)20-10-12-23(18-24,13-11-20)19-8-5-4-6-9-19/h4-6,8-9,20H,7,10-17H2,1-3H3
InChIKeyGRIMKUFXHAORPU-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.33
Rot. Bonds2

About tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate (PubChem CID 134432038) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate
PubChem CID134432038
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Nametert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C2CCC(C#N)(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H33N3O2/c1-22(2,3)28-21(27)26-15-7-14-25(16-17-26)20-10-12-23(18-24,13-11-20)19-8-5-4-6-9-19/h4-6,8-9,20H,7,10-17H2,1-3H3
InChIKeyGRIMKUFXHAORPU-UHFFFAOYSA-N
XLogP4.33
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate (CID 134432038) is tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C2CCC(C#N)(c3ccccc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate?
The InChIKey is GRIMKUFXHAORPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-22(2,3)28-21(27)26-15-7-14-25(16-17-26)20-10-12-23(18-24,13-11-20)19-8-5-4-6-9-19/h4-6,8-9,20H,7,10-17H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate has a molecular weight of 383.54 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 134432038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).