tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate

C30H39N5O6 — CID 160902443

About tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate

tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (PubChem CID 160902443) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
• PubChem CID: 160902443
• Molecular Formula: C30H39N5O6
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.29
• IUPAC Name: tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1cccc(Cn2nc(C)ccc2=O)c1.Cc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C15H17N3O3.C15H22N2O3/c1-3-21-15(20)16-13-6-4-5-12(9-13)10-18-14(19)8-7-11(2)17-18;1-11-5-7-12(8-6-11)17-13(18)9-10-16-14(19)20-15(2,3)4/h4-9H,3,10H2,1-2H3,(H,16,20);5-8H,9-10H2,1-4H3,(H,16,19)(H,17,18)
• InChIKey: SPRNKDWZAPXHAM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate (CID 160902443) is tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(C)ccc2=O)c1.Cc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?

The InChIKey is SPRNKDWZAPXHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3.C15H22N2O3/c1-3-21-15(20)16-13-6-4-5-12(9-13)10-18-14(19)8-7-11(2)17-18;1-11-5-7-12(8-6-11)17-13(18)9-10-16-14(19)20-15(2,3)4/h4-9H,3,10H2,1-2H3,(H,16,20);5-8H,9-10H2,1-4H3,(H,16,19)(H,17,18).

What are the key properties of tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate?

tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate has a molecular weight of 565.67 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-methylanilino)-3-oxopropyl]carbamate;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 160902443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).