tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate

C19H36N2O2 — CID 103982271

IUPACtert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate
SMILESCC1CC(C)CC(NC2CCCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C19H36N2O2/c1-14-11-15(2)13-17(12-14)20-16-7-6-9-21(10-8-16)18(22)23-19(3,4)5/h14-17,20H,6-13H2,1-5H3
InChIKeyXLQNSHWQRXUQKT-UHFFFAOYSA-N
MW324.51 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate

tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate (PubChem CID 103982271) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate
PubChem CID103982271
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Nametert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate
SMILESCC1CC(C)CC(NC2CCCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C19H36N2O2/c1-14-11-15(2)13-17(12-14)20-16-7-6-9-21(10-8-16)18(22)23-19(3,4)5/h14-17,20H,6-13H2,1-5H3
InChIKeyXLQNSHWQRXUQKT-UHFFFAOYSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(3-methylcyclopentyl)amino]piperidine-1-carboxylate
CID 115653281
tert-butyl 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709
tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl 3-[(3-methylcyclobutyl)amino]azepane-1-carboxylate
CID 104859796
tert-butyl 4-[(3-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103981515
tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate
CID 99718887
tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
CID 103981745
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358
tert-butyl (4S)-4-[[(3S)-thian-3-yl]amino]azepane-1-carboxylate
CID 99718881
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate
CID 113383770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate (CID 103982271) is tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate is CC1CC(C)CC(NC2CCCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate?
The InChIKey is XLQNSHWQRXUQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2/c1-14-11-15(2)13-17(12-14)20-16-7-6-9-21(10-8-16)18(22)23-19(3,4)5/h14-17,20H,6-13H2,1-5H3.
What are the key properties of tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate?
tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate has a molecular weight of 324.51 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 103982271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).