tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate

C20H32N2O3 — CID 123896441

IUPACtert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate
SMILESCOC1CCCN(Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C20H32N2O3/c1-20(2,3)25-19(23)21-12-11-16-7-9-17(10-8-16)14-22-13-5-6-18(15-22)24-4/h7-10,18H,5-6,11-15H2,1-4H3,(H,21,23)
InChIKeyDTTIPELYHNBIPI-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate (PubChem CID 123896441) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate
PubChem CID123896441
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Nametert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate
SMILESCOC1CCCN(Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C20H32N2O3/c1-20(2,3)25-19(23)21-12-11-16-7-9-17(10-8-16)14-22-13-5-6-18(15-22)24-4/h7-10,18H,5-6,11-15H2,1-4H3,(H,21,23)
InChIKeyDTTIPELYHNBIPI-UHFFFAOYSA-N
XLogP3.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate
CID 91506773
2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethylcarbamic acid
CID 67217694
tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
CID 59239835
N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]cyclopropanamine
CID 102968242
2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]acetic acid
CID 102959653
tert-butyl N-[[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]phenyl]methyl]-N-methylcarbamate
CID 124567167
1-[(4-iodophenyl)methyl]-3-methoxypiperidine
CID 103713929
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 95044081
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
N-[2-(4-chlorophenyl)ethyl]-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 131905828
tert-butyl N-[2-[4-[[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methoxy]phenyl]ethyl]carbamate
CID 166791829

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate (CID 123896441) is tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate is COC1CCCN(Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)C1.
What is the InChIKey of tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate?
The InChIKey is DTTIPELYHNBIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-20(2,3)25-19(23)21-12-11-16-7-9-17(10-8-16)14-22-13-5-6-18(15-22)24-4/h7-10,18H,5-6,11-15H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate has a molecular weight of 348.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 123896441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).