tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate

C26H39N3O2 — CID 121440751

IUPACtert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate
SMILESCCC1CC2CC23CC3(N2CCC(Nc3ccccc3NC(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C26H39N3O2/c1-5-18-14-19-16-25(19)17-26(25,15-18)29-12-10-20(11-13-29)27-21-8-6-7-9-22(21)28-23(30)31-24(2,3)4/h6-9,18-20,27H,5,10-17H2,1-4H3,(H,28,30)
InChIKeyVFVMJOCIIXHWLY-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.88
Rot. Bonds5

About tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate

tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate (PubChem CID 121440751) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate
PubChem CID121440751
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Nametert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate
SMILESCCC1CC2CC23CC3(N2CCC(Nc3ccccc3NC(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C26H39N3O2/c1-5-18-14-19-16-25(19)17-26(25,15-18)29-12-10-20(11-13-29)27-21-8-6-7-9-22(21)28-23(30)31-24(2,3)4/h6-9,18-20,27H,5,10-17H2,1-4H3,(H,28,30)
InChIKeyVFVMJOCIIXHWLY-UHFFFAOYSA-N
XLogP5.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-(piperidin-4-ylamino)phenyl]carbamate
CID 107240213
tert-butyl N-[2-(cycloheptylamino)phenyl]carbamate
CID 107240278
tert-butyl N-[2-(thiolan-3-ylamino)phenyl]carbamate
CID 107240241
tert-butyl N-[2-[[1-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperidin-4-yl]amino]phenyl]carbamate
CID 155248589
tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate
CID 107240333
tert-butyl N-[2-[(2,5-dimethylcyclohexyl)amino]phenyl]carbamate
CID 107240249
tert-butyl N-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate
CID 66591390
tert-butyl N-[4-methoxy-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]carbamate
CID 107239677
tert-butyl N-[2-(oxan-4-ylmethylamino)phenyl]carbamate
CID 107240362
tert-butyl N-[2-(2-cyclohexylethylamino)phenyl]carbamate
CID 107240302
tert-butyl N-[[2-(cyclopropylamino)phenyl]methyl]carbamate
CID 107247266
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate (CID 121440751) is tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate is CCC1CC2CC23CC3(N2CCC(Nc3ccccc3NC(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate?
The InChIKey is VFVMJOCIIXHWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-5-18-14-19-16-25(19)17-26(25,15-18)29-12-10-20(11-13-29)27-21-8-6-7-9-22(21)28-23(30)31-24(2,3)4/h6-9,18-20,27H,5,10-17H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate?
tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate has a molecular weight of 425.62 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(5-ethyl-3-tricyclo[5.1.0.01,3]octanyl)piperidin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 121440751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).