tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate

C18H35N3O2 — CID 103981745

IUPACtert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
SMILESCCN1CCC(NC2CCCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H35N3O2/c1-5-20-12-8-16(9-13-20)19-15-7-6-11-21(14-10-15)17(22)23-18(2,3)4/h15-16,19H,5-14H2,1-4H3
InChIKeyUPXHMKAIIQOSLE-UHFFFAOYSA-N
MW325.50 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate

tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate (PubChem CID 103981745) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
PubChem CID103981745
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Nametert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
SMILESCCN1CCC(NC2CCCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H35N3O2/c1-5-20-12-8-16(9-13-20)19-15-7-6-11-21(14-10-15)17(22)23-18(2,3)4/h15-16,19H,5-14H2,1-4H3
InChIKeyUPXHMKAIIQOSLE-UHFFFAOYSA-N
XLogP2.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate (CID 103981745) is tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate is CCN1CCC(NC2CCCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate?
The InChIKey is UPXHMKAIIQOSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-5-20-12-8-16(9-13-20)19-15-7-6-11-21(14-10-15)17(22)23-18(2,3)4/h15-16,19H,5-14H2,1-4H3.
What are the key properties of tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate?
tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate has a molecular weight of 325.50 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate is sourced from PubChem (CID 103981745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).