ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate

C22H27ClN2O2 — CID 134803408

IUPACethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(Cc2cccc(-c3ccc(C)c(Cl)c3)c2)C1
InChIInChI=1S/C22H27ClN2O2/c1-3-27-22(26)24-20-8-5-11-25(15-20)14-17-6-4-7-18(12-17)19-10-9-16(2)21(23)13-19/h4,6-7,9-10,12-13,20H,3,5,8,11,14-15H2,1-2H3,(H,24,26)
InChIKeyXQUALUNMWUAGJR-UHFFFAOYSA-N
MW386.92 g/mol
LogP5.03
Rot. Bonds5

About ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate

ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 134803408) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
PubChem CID134803408
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Nameethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(Cc2cccc(-c3ccc(C)c(Cl)c3)c2)C1
InChIInChI=1S/C22H27ClN2O2/c1-3-27-22(26)24-20-8-5-11-25(15-20)14-17-6-4-7-18(12-17)19-10-9-16(2)21(23)13-19/h4,6-7,9-10,12-13,20H,3,5,8,11,14-15H2,1-2H3,(H,24,26)
InChIKeyXQUALUNMWUAGJR-UHFFFAOYSA-N
XLogP5.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940229
Tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
CID 134789866
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-Butyl 3-(2-chlorophenyl)piperazine-1-carboxylate
CID 70701068
N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide
CID 134796148
4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-cyclopentylpiperazine-1-carboxamide
CID 134798200
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 134798516
methyl N-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134801546
N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 134802723
methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134802847
N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-2-methoxyacetamide
CID 134796899
4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 134797023

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate (CID 134803408) is ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate is CCOC(=O)NC1CCCN(Cc2cccc(-c3ccc(C)c(Cl)c3)c2)C1.
What is the InChIKey of ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate?
The InChIKey is XQUALUNMWUAGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-3-27-22(26)24-20-8-5-11-25(15-20)14-17-6-4-7-18(12-17)19-10-9-16(2)21(23)13-19/h4,6-7,9-10,12-13,20H,3,5,8,11,14-15H2,1-2H3,(H,24,26).
What are the key properties of ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate?
ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 386.92 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 134803408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).