tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate

C20H39N3O2 — CID 113383770

IUPACtert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate
SMILESCC(C)CN1CCC(NC2CCCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C20H39N3O2/c1-16(2)15-22-12-8-18(9-13-22)21-17-7-6-11-23(14-10-17)19(24)25-20(3,4)5/h16-18,21H,6-15H2,1-5H3
InChIKeyWYQYWPRUILDJSO-UHFFFAOYSA-N
MW353.55 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate

tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate (PubChem CID 113383770) has the molecular formula C20H39N3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate
PubChem CID113383770
Molecular FormulaC20H39N3O2
Molecular Weight353.55 g/mol
Exact Mass353.30
IUPAC Nametert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate
SMILESCC(C)CN1CCC(NC2CCCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C20H39N3O2/c1-16(2)15-22-12-8-18(9-13-22)21-17-7-6-11-23(14-10-17)19(24)25-20(3,4)5/h16-18,21H,6-15H2,1-5H3
InChIKeyWYQYWPRUILDJSO-UHFFFAOYSA-N
XLogP3.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
CID 103981745
tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl (4S)-4-(cyclopent-3-en-1-ylamino)azepane-1-carboxylate
CID 99718887
tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate
CID 103982271
tert-butyl 4-[(3-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103981515
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl 4-(3-ethylpentan-2-ylamino)azepane-1-carboxylate
CID 103982165
tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate (CID 113383770) is tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate is CC(C)CN1CCC(NC2CCCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate?
The InChIKey is WYQYWPRUILDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O2/c1-16(2)15-22-12-8-18(9-13-22)21-17-7-6-11-23(14-10-17)19(24)25-20(3,4)5/h16-18,21H,6-15H2,1-5H3.
What are the key properties of tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate?
tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate has a molecular weight of 353.55 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(2-methylpropyl)piperidin-4-yl]amino]azepane-1-carboxylate is sourced from PubChem (CID 113383770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).