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

C17H33N3O2 — CID 103982002

IUPACtert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC2CCC(N)CC2)CC1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-11-4-5-14(10-12-20)19-15-8-6-13(18)7-9-15/h13-15,19H,4-12,18H2,1-3H3
InChIKeyDHKZQHMVMXJOOY-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.64
Rot. Bonds2

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

tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate (PubChem CID 103982002) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
PubChem CID103982002
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC2CCC(N)CC2)CC1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-11-4-5-14(10-12-20)19-15-8-6-13(18)7-9-15/h13-15,19H,4-12,18H2,1-3H3
InChIKeyDHKZQHMVMXJOOY-UHFFFAOYSA-N
XLogP2.64
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103980484
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-[(1-ethylpiperidin-4-yl)amino]azepane-1-carboxylate
CID 103981745
tert-butyl 4-[(3-hydroxycyclohexyl)amino]azepane-1-carboxylate
CID 103981515
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
tert-butyl 4-[(2-methylcycloheptyl)amino]azepane-1-carboxylate
CID 103982358
tert-butyl 4-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241648
tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
CID 59991040
tert-butyl 4-[(2,2-dimethylcyclopentyl)amino]azepane-1-carboxylate
CID 103982462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate (CID 103982002) is tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC2CCC(N)CC2)CC1.
What is the InChIKey of tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate?
The InChIKey is DHKZQHMVMXJOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-11-4-5-14(10-12-20)19-15-8-6-13(18)7-9-15/h13-15,19H,4-12,18H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate?
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 103982002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).