tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate

C22H35N3O4 — CID 56571118

IUPACtert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate
SMILESCOc1cccc(CN(C)C(=O)CN2CCC(CNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H35N3O4/c1-22(2,3)29-21(27)23-14-17-9-11-25(12-10-17)16-20(26)24(4)15-18-7-6-8-19(13-18)28-5/h6-8,13,17H,9-12,14-16H2,1-5H3,(H,23,27)
InChIKeyHCLSWGUJYHDJNM-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.89
Rot. Bonds7

About tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate (PubChem CID 56571118) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate
PubChem CID56571118
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Nametert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate
SMILESCOc1cccc(CN(C)C(=O)CN2CCC(CNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H35N3O4/c1-22(2,3)29-21(27)23-14-17-9-11-25(12-10-17)16-20(26)24(4)15-18-7-6-8-19(13-18)28-5/h6-8,13,17H,9-12,14-16H2,1-5H3,(H,23,27)
InChIKeyHCLSWGUJYHDJNM-UHFFFAOYSA-N
XLogP2.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 155730830
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 83980997
tert-butyl N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]carbamate
CID 129055302
2-[(4R)-1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]azepan-4-yl]acetic acid
CID 129489300
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56569893
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 134058368
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
N-ethyl-4-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 78827369
N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972335
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 55353772
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-(4-methylpiperidin-1-yl)acetamide
CID 8557880
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate (CID 56571118) is tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate is COc1cccc(CN(C)C(=O)CN2CCC(CNC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is HCLSWGUJYHDJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-22(2,3)29-21(27)23-14-17-9-11-25(12-10-17)16-20(26)24(4)15-18-7-6-8-19(13-18)28-5/h6-8,13,17H,9-12,14-16H2,1-5H3,(H,23,27).
What are the key properties of tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 56571118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).