4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile

C17H31N3 — CID 43291808

IUPAC4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile
SMILESCN1CCCN(C2CC(C(C)(C)C)CCC2C#N)CC1
InChIInChI=1S/C17H31N3/c1-17(2,3)15-7-6-14(13-18)16(12-15)20-9-5-8-19(4)10-11-20/h14-16H,5-12H2,1-4H3
InChIKeyRFINASZNILPVIR-UHFFFAOYSA-N
MW277.46 g/mol
LogP2.98
Rot. Bonds1

About 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile

4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile (PubChem CID 43291808) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile
PubChem CID43291808
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile
SMILESCN1CCCN(C2CC(C(C)(C)C)CCC2C#N)CC1
InChIInChI=1S/C17H31N3/c1-17(2,3)15-7-6-14(13-18)16(12-15)20-9-5-8-19(4)10-11-20/h14-16H,5-12H2,1-4H3
InChIKeyRFINASZNILPVIR-UHFFFAOYSA-N
XLogP2.98
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile (CID 43291808) is 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile is CN1CCCN(C2CC(C(C)(C)C)CCC2C#N)CC1.
What is the InChIKey of 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is RFINASZNILPVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-17(2,3)15-7-6-14(13-18)16(12-15)20-9-5-8-19(4)10-11-20/h14-16H,5-12H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile?
4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 277.46 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43291808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).