[3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

C20H19Cl2N3O3 — CID 25204471

IUPAC[3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cccc(N(C)C)c1
InChIInChI=1S/C20H19Cl2N3O3/c1-12-18(19(24-28-12)17-15(21)8-5-9-16(17)22)23-20(26)27-11-13-6-4-7-14(10-13)25(2)3/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyJNWBTZFJGMCWBE-UHFFFAOYSA-N
MW420.30 g/mol
LogP5.77
Rot. Bonds5

About [3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

[3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 25204471) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID25204471
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name[3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cccc(N(C)C)c1
InChIInChI=1S/C20H19Cl2N3O3/c1-12-18(19(24-28-12)17-15(21)8-5-9-16(17)22)23-20(26)27-11-13-6-4-7-14(10-13)25(2)3/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyJNWBTZFJGMCWBE-UHFFFAOYSA-N
XLogP5.77
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

AM-966
CID 46240292
2-Chloro-6-fluorobenzyl (3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl)carbamate
CID 2804997
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonylamino)-3-methyl-5-isoxazolyl)benzylsulfanyl)propanoic acid methyl ester
CID 9913405
4-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenylamino)-4-oxobutanoic acid
CID 11167018
(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]carbamate
CID 25138309
(2-chlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204469
(2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204470
(2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204533
(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylcarbamate
CID 25204534
(2-chlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-(methoxymethyl)-1,2-oxazol-4-yl]carbamate
CID 25204536
2-Chloro-6-fluorobenzyl (3-(2,6-dimethylphenyl)-5-methylisoxazol-4-yl)carbamate
CID 25204604
5-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenyl)pentanoic acid
CID 44441093

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of [3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate (CID 25204471) is [3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for [3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for [3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)OCc1cccc(N(C)C)c1.
What is the InChIKey of [3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is JNWBTZFJGMCWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c1-12-18(19(24-28-12)17-15(21)8-5-9-16(17)22)23-20(26)27-11-13-6-4-7-14(10-13)25(2)3/h4-10H,11H2,1-3H3,(H,23,26).
What are the key properties of [3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate?
[3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 420.30 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 25204471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).