tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate

C23H38N4O3 — CID 163939977

IUPACtert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCCOc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)cc1N
InChIInChI=1S/C23H38N4O3/c1-6-29-21-16-20(17(2)15-19(21)24)26-9-7-18(8-10-26)25-11-13-27(14-12-25)22(28)30-23(3,4)5/h15-16,18H,6-14,24H2,1-5H3
InChIKeyRQDSNHWPKLMUSB-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 163939977) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID163939977
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Nametert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCCOc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)cc1N
InChIInChI=1S/C23H38N4O3/c1-6-29-21-16-20(17(2)15-19(21)24)26-9-7-18(8-10-26)25-11-13-27(14-12-25)22(28)30-23(3,4)5/h15-16,18H,6-14,24H2,1-5H3
InChIKeyRQDSNHWPKLMUSB-UHFFFAOYSA-N
XLogP3.50
TPSA71.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.50
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-5-(difluoromethoxy)-2-ethylphenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 172541462
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167272919
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
CID 129390096
tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 59452658
5-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-2-propan-2-yloxyaniline
CID 135211742
tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane
CID 177052719
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate (CID 163939977) is tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate is CCOc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)cc1N.
What is the InChIKey of tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is RQDSNHWPKLMUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-6-29-21-16-20(17(2)15-19(21)24)26-9-7-18(8-10-26)25-11-13-27(14-12-25)22(28)30-23(3,4)5/h15-16,18H,6-14,24H2,1-5H3.
What are the key properties of tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 418.58 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163939977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).