methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate

C17H18ClFN2O2 — CID 75467512

IUPACmethyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(NC(C)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H18ClFN2O2/c1-11(12-4-9-16(19)15(18)10-12)20-13-5-7-14(8-6-13)21(2)17(22)23-3/h4-11,20H,1-3H3
InChIKeyNNKKPCZBVGFGOG-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.85
Rot. Bonds4

About methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate

methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate (PubChem CID 75467512) has the molecular formula C17H18ClFN2O2 and a molecular weight of 336.79 g/mol. Its IUPAC name is methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate
PubChem CID75467512
Molecular FormulaC17H18ClFN2O2
Molecular Weight336.79 g/mol
Exact Mass336.10
IUPAC Namemethyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(NC(C)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H18ClFN2O2/c1-11(12-4-9-16(19)15(18)10-12)20-13-5-7-14(8-6-13)21(2)17(22)23-3/h4-11,20H,1-3H3
InChIKeyNNKKPCZBVGFGOG-UHFFFAOYSA-N
XLogP4.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-chloro-4-fluorophenyl)ethylamino]benzoic acid
CID 43321605
methyl N-[4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]phenyl]-N-methylcarbamate
CID 95624540
methyl N-[4-[1-(2-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate
CID 56788830
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
CID 43108298
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
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5-[1-(3-chloro-4-fluorophenyl)ethylamino]-2-methoxyphenol
CID 43743616
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylaniline
CID 43102207
1-(3-chloro-4-fluorophenyl)-N-methoxyethanamine
CID 78968847
5-[1-(3-chloro-4-fluorophenyl)ethylamino]-2-methylphenol
CID 107700001
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388
5-[1-(3-chloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107705381
methyl 2-[1-(3-chloro-4-fluorophenyl)ethylamino]acetate
CID 43200173

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate (CID 75467512) is methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate is COC(=O)N(C)c1ccc(NC(C)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate?
The InChIKey is NNKKPCZBVGFGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2/c1-11(12-4-9-16(19)15(18)10-12)20-13-5-7-14(8-6-13)21(2)17(22)23-3/h4-11,20H,1-3H3.
What are the key properties of methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate?
methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate has a molecular weight of 336.79 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 75467512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).