tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate

C24H33N3O3 — CID 90782169

IUPACtert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate
SMILESCC1C=C(N2CCN(C(=O)OC(C)(C)C)CC2)/C=N\C(c2cccc(CO)c2)=C/C1
InChIInChI=1S/C24H33N3O3/c1-18-8-9-22(20-7-5-6-19(15-20)17-28)25-16-21(14-18)26-10-12-27(13-11-26)23(29)30-24(2,3)4/h5-7,9,14-16,18,28H,8,10-13,17H2,1-4H3/b21-14?,22-9-,25-16-
InChIKeyLPZIMJKTYPLOTC-LWCXTFEBSA-N
MW411.55 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate (PubChem CID 90782169) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate
PubChem CID90782169
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Nametert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate
SMILESCC1C=C(N2CCN(C(=O)OC(C)(C)C)CC2)/C=N\C(c2cccc(CO)c2)=C/C1
InChIInChI=1S/C24H33N3O3/c1-18-8-9-22(20-7-5-6-19(15-20)17-28)25-16-21(14-18)26-10-12-27(13-11-26)23(29)30-24(2,3)4/h5-7,9,14-16,18,28H,8,10-13,17H2,1-4H3/b21-14?,22-9-,25-16-
InChIKeyLPZIMJKTYPLOTC-LWCXTFEBSA-N
XLogP4.07
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl] piperazine-1,4-dicarboxylate
CID 155039811
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tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
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tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
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tert-butyl 4-[3-chloro-6-[3-(methylaminomethyl)phenyl]quinolin-2-yl]piperazine-1-carboxylate
CID 166485621
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062
tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 107232111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate (CID 90782169) is tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate is CC1C=C(N2CCN(C(=O)OC(C)(C)C)CC2)/C=N\C(c2cccc(CO)c2)=C/C1.
What is the InChIKey of tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate?
The InChIKey is LPZIMJKTYPLOTC-LWCXTFEBSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-18-8-9-22(20-7-5-6-19(15-20)17-28)25-16-21(14-18)26-10-12-27(13-11-26)23(29)30-24(2,3)4/h5-7,9,14-16,18,28H,8,10-13,17H2,1-4H3/b21-14?,22-9-,25-16-.
What are the key properties of tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2E)-2-[3-(hydroxymethyl)phenyl]-5-methyl-4,5-dihydroazocin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90782169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).