tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

C22H36N4O3 — CID 171474596

IUPACtert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(N)ccc1N1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H36N4O3/c1-22(2,3)29-21(27)26-9-7-17(8-10-26)16-24-11-13-25(14-12-24)19-6-5-18(23)15-20(19)28-4/h5-6,15,17H,7-14,16,23H2,1-4H3
InChIKeyHJMFOTFNYOJDKQ-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 171474596) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID171474596
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Nametert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(N)ccc1N1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H36N4O3/c1-22(2,3)29-21(27)26-9-7-17(8-10-26)16-24-11-13-25(14-12-24)19-6-5-18(23)15-20(19)28-4/h5-6,15,17H,7-14,16,23H2,1-4H3
InChIKeyHJMFOTFNYOJDKQ-UHFFFAOYSA-N
XLogP3.05
TPSA71.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490
tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate
CID 139421073
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
tert-butyl 4-[(6-aminoindol-1-yl)methyl]piperidine-1-carboxylate
CID 143452162
tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549
tert-butyl 4-[(5-aminoindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669120
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
1-[(1-tert-butylpiperidin-4-yl)methyl]-4-(2-methoxy-4-methylphenyl)piperazine
CID 171429427
butyl 4-(4-amino-2-methoxyphenyl)piperazine-1-carboxylate
CID 118164469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 171474596) is tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is COc1cc(N)ccc1N1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is HJMFOTFNYOJDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-22(2,3)29-21(27)26-9-7-17(8-10-26)16-24-11-13-25(14-12-24)19-6-5-18(23)15-20(19)28-4/h5-6,15,17H,7-14,16,23H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 404.56 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171474596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).