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

C21H25ClN2O2 — CID 134802847

IUPACmethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
SMILESCOC(=O)NC1CCCN(Cc2cccc(-c3ccc(C)c(Cl)c3)c2)C1
InChIInChI=1S/C21H25ClN2O2/c1-15-8-9-18(12-20(15)22)17-6-3-5-16(11-17)13-24-10-4-7-19(14-24)23-21(25)26-2/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3,(H,23,25)
InChIKeyYDFIDDNLFPNVJJ-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.64
Rot. Bonds4

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

methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 134802847) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
PubChem CID134802847
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Namemethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
SMILESCOC(=O)NC1CCCN(Cc2cccc(-c3ccc(C)c(Cl)c3)c2)C1
InChIInChI=1S/C21H25ClN2O2/c1-15-8-9-18(12-20(15)22)17-6-3-5-16(11-17)13-24-10-4-7-19(14-24)23-21(25)26-2/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3,(H,23,25)
InChIKeyYDFIDDNLFPNVJJ-UHFFFAOYSA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.64
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-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-Butyl 3-(2-chlorophenyl)piperazine-1-carboxylate
CID 70701068
N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]acetamide;hydrochloride
CID 137641347
N-[(3-chloro-4-phenylphenyl)methyl]-3-piperazin-1-ylpropan-1-amine
CID 145970109
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
Methyl 2-[[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]acetate
CID 134798376
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 134798516
CID 134800958
CID 134800958
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate (CID 134802847) is methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate is COC(=O)NC1CCCN(Cc2cccc(-c3ccc(C)c(Cl)c3)c2)C1.
What is the InChIKey of methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate?
The InChIKey is YDFIDDNLFPNVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-15-8-9-18(12-20(15)22)17-6-3-5-16(11-17)13-24-10-4-7-19(14-24)23-21(25)26-2/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3,(H,23,25).
What are the key properties of methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate?
methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 372.90 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 134802847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).