tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate

C25H33N3O4 — CID 171933146

IUPACtert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)c2ccc(OCc3ccccc3)c(N)c2)CC1
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)27-16-18-11-13-28(14-12-18)23(29)20-9-10-22(21(26)15-20)31-17-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16-17,26H2,1-3H3,(H,27,30)
InChIKeyOMSATXYSODJHGM-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate (PubChem CID 171933146) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate
PubChem CID171933146
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)c2ccc(OCc3ccccc3)c(N)c2)CC1
InChIInChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)27-16-18-11-13-28(14-12-18)23(29)20-9-10-22(21(26)15-20)31-17-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16-17,26H2,1-3H3,(H,27,30)
InChIKeyOMSATXYSODJHGM-UHFFFAOYSA-N
XLogP4.22
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933156
(3-amino-4-phenylmethoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 171933133
tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 171396385
tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate
CID 52819846
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl N-[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736788
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174609
tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548737
tert-butyl N-[[1-(3,5-dichloro-4-methoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 47089868

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate (CID 171933146) is tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(C(=O)c2ccc(OCc3ccccc3)c(N)c2)CC1.
What is the InChIKey of tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is OMSATXYSODJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-25(2,3)32-24(30)27-16-18-11-13-28(14-12-18)23(29)20-9-10-22(21(26)15-20)31-17-19-7-5-4-6-8-19/h4-10,15,18H,11-14,16-17,26H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 171933146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).