tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate

C20H31N3O5 — CID 55911105

IUPACtert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate
SMILESCOc1ccc(CNC(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C20H31N3O5/c1-20(2,3)28-19(25)22-15-7-6-10-23(13-15)18(24)21-12-14-8-9-16(26-4)17(11-14)27-5/h8-9,11,15H,6-7,10,12-13H2,1-5H3,(H,21,24)(H,22,25)
InChIKeySTBXJWHHYSBEKA-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate (PubChem CID 55911105) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate
PubChem CID55911105
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Nametert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate
SMILESCOc1ccc(CNC(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc1OC
InChIInChI=1S/C20H31N3O5/c1-20(2,3)28-19(25)22-15-7-6-10-23(13-15)18(24)21-12-14-8-9-16(26-4)17(11-14)27-5/h8-9,11,15H,6-7,10,12-13H2,1-5H3,(H,21,24)(H,22,25)
InChIKeySTBXJWHHYSBEKA-UHFFFAOYSA-N
XLogP2.90
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[(4-cyanophenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 51122186
tert-butyl N-[1-[(2-pyrazol-1-yl-4-pyridinyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 55909963
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
tert-butyl N-[(3S)-1-(prop-2-ynylcarbamoyl)piperidin-3-yl]carbamate
CID 94193162
tert-butyl N-[(3R)-1-(2-methylpropylcarbamoyl)piperidin-3-yl]carbamate
CID 94648216
tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730798
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 38151892
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
N-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 60570421
tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
CID 176516114
N-[(3,4-dimethoxyphenyl)methyl]-3-(5-ethylpyrimidin-2-yl)oxypiperidine-1-carboxamide
CID 122268321
tert-butyl N-[1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]carbamate
CID 47065724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate (CID 55911105) is tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate is COc1ccc(CNC(=O)N2CCCC(NC(=O)OC(C)(C)C)C2)cc1OC.
What is the InChIKey of tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate?
The InChIKey is STBXJWHHYSBEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-20(2,3)28-19(25)22-15-7-6-10-23(13-15)18(24)21-12-14-8-9-16(26-4)17(11-14)27-5/h8-9,11,15H,6-7,10,12-13H2,1-5H3,(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate has a molecular weight of 393.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 55911105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).