tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine

C29H41N3O3 — CID 68924966

IUPACtert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine
SMILESCNC.Cc1c(Cc2ccccc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
InChIInChI=1S/C27H34N2O3.C2H7N/c1-19-22(18-21-8-6-5-7-9-21)11-12-23-24(28-32-25(19)23)13-10-20-14-16-29(17-15-20)26(30)31-27(2,3)4;1-3-2/h5-9,11-12,20H,10,13-18H2,1-4H3;3H,1-2H3
InChIKeyZQWCUHRGURWCIP-UHFFFAOYSA-N
MW479.67 g/mol
LogP6.14
Rot. Bonds5

About tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine

tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine (PubChem CID 68924966) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine.

Molecular Properties

Compound Nametert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine
PubChem CID68924966
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Nametert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine
SMILESCNC.Cc1c(Cc2ccccc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
InChIInChI=1S/C27H34N2O3.C2H7N/c1-19-22(18-21-8-6-5-7-9-21)11-12-23-24(28-32-25(19)23)13-10-20-14-16-29(17-15-20)26(30)31-27(2,3)4;1-3-2/h5-9,11-12,20H,10,13-18H2,1-4H3;3H,1-2H3
InChIKeyZQWCUHRGURWCIP-UHFFFAOYSA-N
XLogP6.14
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine with MolForge

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Related Compounds

tert-butyl 4-[2-(6-butyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
CID 68922233
tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68920129
tert-butyl 4-[2-[7-methyl-6-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68924018
tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68917328
tert-butyl 4-[2-[7-(cyclopropylmethoxy)-6-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68916795
tert-butyl 4-[2-[7-methyl-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920979
tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68920316
tert-butyl 4-[2-[6-[(2-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920817
tert-butyl 4-[2-[7-methyl-6-(prop-1-en-2-ylamino)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;ethane;prop-1-ene
CID 143570526
tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920317
tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018759
tert-butyl 4-[2-(9-formylbenzo[f][1,2]benzoxazol-3-yl)ethyl]piperidine-1-carboxylate
CID 58019017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine?
The IUPAC name of tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine (CID 68924966) is tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine.
What is the SMILES notation for tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine?
The canonical SMILES for tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine is CNC.Cc1c(Cc2ccccc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.
What is the InChIKey of tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine?
The InChIKey is ZQWCUHRGURWCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3.C2H7N/c1-19-22(18-21-8-6-5-7-9-21)11-12-23-24(28-32-25(19)23)13-10-20-14-16-29(17-15-20)26(30)31-27(2,3)4;1-3-2/h5-9,11-12,20H,10,13-18H2,1-4H3;3H,1-2H3.
What are the key properties of tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine?
tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine has a molecular weight of 479.67 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(6-benzyl-7-methyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylate;N-methylmethanamine is sourced from PubChem (CID 68924966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).