tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate

C30H36N4O3 — CID 163508067

IUPACtert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)N(c1ccc(C2(C#N)CC2)cc1)c1cc(-c2c(C)noc2C)ccc1C
InChIInChI=1S/C30H36N4O3/c1-8-17-33(28(35)36-29(5,6)7)34(25-13-11-24(12-14-25)30(19-31)15-16-30)26-18-23(10-9-20(26)2)27-21(3)32-37-22(27)4/h9-14,18H,8,15-17H2,1-7H3
InChIKeyDAGWXEXVJPZVLE-UHFFFAOYSA-N
MW500.64 g/mol
LogP7.52
Rot. Bonds7

About tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate

tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate (PubChem CID 163508067) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate
PubChem CID163508067
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Nametert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)N(c1ccc(C2(C#N)CC2)cc1)c1cc(-c2c(C)noc2C)ccc1C
InChIInChI=1S/C30H36N4O3/c1-8-17-33(28(35)36-29(5,6)7)34(25-13-11-24(12-14-25)30(19-31)15-16-30)26-18-23(10-9-20(26)2)27-21(3)32-37-22(27)4/h9-14,18H,8,15-17H2,1-7H3
InChIKeyDAGWXEXVJPZVLE-UHFFFAOYSA-N
XLogP7.52
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate (CID 163508067) is tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)N(c1ccc(C2(C#N)CC2)cc1)c1cc(-c2c(C)noc2C)ccc1C.
What is the InChIKey of tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate?
The InChIKey is DAGWXEXVJPZVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-8-17-33(28(35)36-29(5,6)7)34(25-13-11-24(12-14-25)30(19-31)15-16-30)26-18-23(10-9-20(26)2)27-21(3)32-37-22(27)4/h9-14,18H,8,15-17H2,1-7H3.
What are the key properties of tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate?
tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate has a molecular weight of 500.64 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-cyanocyclopropyl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]-N-propylcarbamate is sourced from PubChem (CID 163508067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).