4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide

C28H35N5O4 — CID 178043622

About 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide

4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide (PubChem CID 178043622) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide
• PubChem CID: 178043622
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide
• SMILES: Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)C3CC(N(C)Cc4ccccc4)CO3)cn2)cc1
• InChI: InChI=1S/C28H35N5O4/c1-21-9-11-25(12-10-21)36-14-13-31(2)27(34)19-33-18-23(16-29-33)30-28(35)26-15-24(20-37-26)32(3)17-22-7-5-4-6-8-22/h4-12,16,18,24,26H,13-15,17,19-20H2,1-3H3,(H,30,35)
• InChIKey: UMSBMMSHZOMFGB-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide?

The IUPAC name of 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide (CID 178043622) is 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide.

What is the SMILES notation for 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide?

The canonical SMILES for 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide is Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)C3CC(N(C)Cc4ccccc4)CO3)cn2)cc1.

What is the InChIKey of 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide?

The InChIKey is UMSBMMSHZOMFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-21-9-11-25(12-10-21)36-14-13-31(2)27(34)19-33-18-23(16-29-33)30-28(35)26-15-24(20-37-26)32(3)17-22-7-5-4-6-8-22/h4-12,16,18,24,26H,13-15,17,19-20H2,1-3H3,(H,30,35).

What are the key properties of 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide?

4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide is sourced from PubChem (CID 178043622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).