tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate

C21H33N5O3 — CID 139714818

IUPACtert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(C(N)=NO)cc3)CC2)CC1
InChIInChI=1S/C21H33N5O3/c1-21(2,3)29-20(27)26-14-12-25(13-15-26)18-8-10-24(11-9-18)17-6-4-16(5-7-17)19(22)23-28/h4-7,18,28H,8-15H2,1-3H3,(H2,22,23)
InChIKeyRYLXABVOAAHNTM-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.30
Rot. Bonds3

About tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 139714818) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID139714818
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Nametert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(C(N)=NO)cc3)CC2)CC1
InChIInChI=1S/C21H33N5O3/c1-21(2,3)29-20(27)26-14-12-25(13-15-26)18-8-10-24(11-9-18)17-6-4-16(5-7-17)19(22)23-28/h4-7,18,28H,8-15H2,1-3H3,(H2,22,23)
InChIKeyRYLXABVOAAHNTM-UHFFFAOYSA-N
XLogP2.30
TPSA94.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 173094586
tert-butyl 4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methoxy]piperidine-1-carboxylate
CID 59504710
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
ethyl 1-[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]benzoyl]piperidine-3-carboxylate
CID 54422589
tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate
CID 87734647
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
N'-hydroxy-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 43188193
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate
CID 163862588
6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67560935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate (CID 139714818) is tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCN(c3ccc(C(N)=NO)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is RYLXABVOAAHNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-21(2,3)29-20(27)26-14-12-25(13-15-26)18-8-10-24(11-9-18)17-6-4-16(5-7-17)19(22)23-28/h4-7,18,28H,8-15H2,1-3H3,(H2,22,23).
What are the key properties of tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139714818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).