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

C21H20ClN3O4 — CID 171824672

IUPAC(4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
SMILESCc1noc(C(=O)NCc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C21H20ClN3O4/c1-13-14(2)25-29-19(13)20(26)23-11-15-5-9-18(10-6-15)24-21(27)28-12-16-3-7-17(22)8-4-16/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyAOZWULPKQARTNL-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.62
Rot. Bonds6

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

(4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate (PubChem CID 171824672) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
PubChem CID171824672
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
SMILESCc1noc(C(=O)NCc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1C
InChIInChI=1S/C21H20ClN3O4/c1-13-14(2)25-29-19(13)20(26)23-11-15-5-9-18(10-6-15)24-21(27)28-12-16-3-7-17(22)8-4-16/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyAOZWULPKQARTNL-UHFFFAOYSA-N
XLogP4.62
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)methyl N-[4-[[(2-methylpyrimidine-5-carbonyl)amino]methyl]phenyl]carbamate
CID 171824141
(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate
CID 171824303
N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715469
(4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate
CID 171824487
(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
CID 171824056
(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide
CID 163342725
(4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 171824417
(4-chlorophenyl)methyl N-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)phenyl]carbamate
CID 22620315
(4-chlorophenyl)methyl N-[4-[(1S)-1-[(5-methyl-1,3-oxazole-2-carbonyl)amino]ethyl]phenyl]carbamate
CID 171824006
(4-chlorophenyl)methyl N-[4-[[[4-(2,2-difluoroethyl)piperazine-1-carbonyl]amino]methyl]phenyl]carbamate
CID 171824566
(4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate
CID 171824839
(4-azidophenyl)methyl N-(4-chlorophenyl)carbamate
CID 10662163

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate (CID 171824672) is (4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate is Cc1noc(C(=O)NCc2ccc(NC(=O)OCc3ccc(Cl)cc3)cc2)c1C.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate?
The InChIKey is AOZWULPKQARTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-13-14(2)25-29-19(13)20(26)23-11-15-5-9-18(10-6-15)24-21(27)28-12-16-3-7-17(22)8-4-16/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of (4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate has a molecular weight of 413.86 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 171824672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).