methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate

C18H18ClN3O3 — CID 59355672

IUPACmethyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate
SMILESCOC(=O)NNc1cc(C2=NOC(C)(c3ccccc3)C2)ccc1Cl
InChIInChI=1S/C18H18ClN3O3/c1-18(13-6-4-3-5-7-13)11-16(22-25-18)12-8-9-14(19)15(10-12)20-21-17(23)24-2/h3-10,20H,11H2,1-2H3,(H,21,23)
InChIKeySSMDAADWNHTCNN-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.06
Rot. Bonds4

About methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate

methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate (PubChem CID 59355672) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate.

Molecular Properties

Compound Namemethyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate
PubChem CID59355672
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Namemethyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate
SMILESCOC(=O)NNc1cc(C2=NOC(C)(c3ccccc3)C2)ccc1Cl
InChIInChI=1S/C18H18ClN3O3/c1-18(13-6-4-3-5-7-13)11-16(22-25-18)12-8-9-14(19)15(10-12)20-21-17(23)24-2/h3-10,20H,11H2,1-2H3,(H,21,23)
InChIKeySSMDAADWNHTCNN-UHFFFAOYSA-N
XLogP4.06
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 56645334
CID 56645334
CID 56645335
CID 56645335
CID 56645445
CID 56645445
CID 56645662
CID 56645662
CID 56645663
CID 56645663
CID 56645751
CID 56645751
CID 56645753
CID 56645753
CID 56645859
CID 56645859
CID 56645860
CID 56645860
CID 56645861
CID 56645861
CID 56645862
CID 56645862
CID 56645947
CID 56645947

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate?
The IUPAC name of methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate (CID 59355672) is methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate.
What is the SMILES notation for methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate?
The canonical SMILES for methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate is COC(=O)NNc1cc(C2=NOC(C)(c3ccccc3)C2)ccc1Cl.
What is the InChIKey of methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate?
The InChIKey is SSMDAADWNHTCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-18(13-6-4-3-5-7-13)11-16(22-25-18)12-8-9-14(19)15(10-12)20-21-17(23)24-2/h3-10,20H,11H2,1-2H3,(H,21,23).
What are the key properties of methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate?
methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate has a molecular weight of 359.81 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate is sourced from PubChem (CID 59355672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).