(4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate

C21H20ClN3O4 — CID 171824417

IUPAC(4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
SMILESCc1ncc(C(=O)N(C)Cc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)o1
InChIInChI=1S/C21H20ClN3O4/c1-14-23-11-19(29-14)20(26)25(2)12-15-5-9-18(10-6-15)24-21(27)28-13-16-3-7-17(22)8-4-16/h3-11H,12-13H2,1-2H3,(H,24,27)
InChIKeyJGUHTTXVAVKIMQ-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.66
Rot. Bonds6

About (4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate (PubChem CID 171824417) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
PubChem CID171824417
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
SMILESCc1ncc(C(=O)N(C)Cc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)o1
InChIInChI=1S/C21H20ClN3O4/c1-14-23-11-19(29-14)20(26)25(2)12-15-5-9-18(10-6-15)24-21(27)28-13-16-3-7-17(22)8-4-16/h3-11H,12-13H2,1-2H3,(H,24,27)
InChIKeyJGUHTTXVAVKIMQ-UHFFFAOYSA-N
XLogP4.66
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate (CID 171824417) is (4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate is Cc1ncc(C(=O)N(C)Cc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)o1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate?
The InChIKey is JGUHTTXVAVKIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-14-23-11-19(29-14)20(26)25(2)12-15-5-9-18(10-6-15)24-21(27)28-13-16-3-7-17(22)8-4-16/h3-11H,12-13H2,1-2H3,(H,24,27).
What are the key properties of (4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate has a molecular weight of 413.86 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 171824417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).