tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate

C21H30N4O4 — CID 171654783

About tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate

tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate (PubChem CID 171654783) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate
• PubChem CID: 171654783
• Molecular Formula: C21H30N4O4
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.23
• IUPAC Name: tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate
• SMILES: Cc1ccc(OCCN(C)C(=O)Cn2cc(N(C)C(=O)OC(C)(C)C)cn2)cc1
• InChI: InChI=1S/C21H30N4O4/c1-16-7-9-18(10-8-16)28-12-11-23(5)19(26)15-25-14-17(13-22-25)24(6)20(27)29-21(2,3)4/h7-10,13-14H,11-12,15H2,1-6H3
• InChIKey: WCXMFJOFEQPFNF-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate (CID 171654783) is tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate is Cc1ccc(OCCN(C)C(=O)Cn2cc(N(C)C(=O)OC(C)(C)C)cn2)cc1.

What is the InChIKey of tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate?

The InChIKey is WCXMFJOFEQPFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-16-7-9-18(10-8-16)28-12-11-23(5)19(26)15-25-14-17(13-22-25)24(6)20(27)29-21(2,3)4/h7-10,13-14H,11-12,15H2,1-6H3.

What are the key properties of tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate?

tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate has a molecular weight of 402.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 171654783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).