1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C22H23ClFN3O3 — CID 10296433

IUPAC1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(CNCCF)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C22H23ClFN3O3/c1-14-20(26-22(28)29-15(2)18-5-3-4-6-19(18)23)21(30-27-14)17-9-7-16(8-10-17)13-25-12-11-24/h3-10,15,25H,11-13H2,1-2H3,(H,26,28)
InChIKeyXUIDDLBZJVEACT-UHFFFAOYSA-N
MW431.90 g/mol
LogP5.67
Rot. Bonds8

About 1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 10296433) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID10296433
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(CNCCF)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C22H23ClFN3O3/c1-14-20(26-22(28)29-15(2)18-5-3-4-6-19(18)23)21(30-27-14)17-9-7-16(8-10-17)13-25-12-11-24/h3-10,15,25H,11-13H2,1-2H3,(H,26,28)
InChIKeyXUIDDLBZJVEACT-UHFFFAOYSA-N
XLogP5.67
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(((4-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methyl-5-isoxazolyl)phenyl)methyl)thio)propanoic acid
CID 10367662
2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46213949
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
[3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204471
(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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 10296433) is 1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(CNCCF)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is XUIDDLBZJVEACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-14-20(26-22(28)29-15(2)18-5-3-4-6-19(18)23)21(30-27-14)17-9-7-16(8-10-17)13-25-12-11-24/h3-10,15,25H,11-13H2,1-2H3,(H,26,28).
What are the key properties of 1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 431.90 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 10296433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).