tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine

C25H28ClN3O3 — CID 174563562

IUPACtert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine
SMILESCC(C)(C)OC=O.Clc1cccc(Nc2ncc(-c3ccc(C4=CCNCC4)cc3)o2)c1
InChIInChI=1S/C20H18ClN3O.C5H10O2/c21-17-2-1-3-18(12-17)24-20-23-13-19(25-20)16-6-4-14(5-7-16)15-8-10-22-11-9-15;1-5(2,3)7-4-6/h1-8,12-13,22H,9-11H2,(H,23,24);4H,1-3H3
InChIKeyTYQPZEQEFCHUJB-UHFFFAOYSA-N
MW453.97 g/mol
LogP6.07
Rot. Bonds5

About tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine

tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine (PubChem CID 174563562) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound Nametert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine
PubChem CID174563562
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Nametert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine
SMILESCC(C)(C)OC=O.Clc1cccc(Nc2ncc(-c3ccc(C4=CCNCC4)cc3)o2)c1
InChIInChI=1S/C20H18ClN3O.C5H10O2/c21-17-2-1-3-18(12-17)24-20-23-13-19(25-20)16-6-4-14(5-7-16)15-8-10-22-11-9-15;1-5(2,3)7-4-6/h1-8,12-13,22H,9-11H2,(H,23,24);4H,1-3H3
InChIKeyTYQPZEQEFCHUJB-UHFFFAOYSA-N
XLogP6.07
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine?
The IUPAC name of tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine (CID 174563562) is tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine.
What is the SMILES notation for tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine?
The canonical SMILES for tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine is CC(C)(C)OC=O.Clc1cccc(Nc2ncc(-c3ccc(C4=CCNCC4)cc3)o2)c1.
What is the InChIKey of tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine?
The InChIKey is TYQPZEQEFCHUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O.C5H10O2/c21-17-2-1-3-18(12-17)24-20-23-13-19(25-20)16-6-4-14(5-7-16)15-8-10-22-11-9-15;1-5(2,3)7-4-6/h1-8,12-13,22H,9-11H2,(H,23,24);4H,1-3H3.
What are the key properties of tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine?
tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine has a molecular weight of 453.97 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;N-(3-chlorophenyl)-5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 174563562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).