N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide

C26H30N4O5 — CID 171654777

About N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide

N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide (PubChem CID 171654777) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide
• PubChem CID: 171654777
• Molecular Formula: C26H30N4O5
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.22
• IUPAC Name: N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide
• SMILES: Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)C3Oc4cccc(C(C)C)c4O3)cn2)cc1
• InChI: InChI=1S/C26H30N4O5/c1-17(2)21-6-5-7-22-24(21)35-26(34-22)25(32)28-19-14-27-30(15-19)16-23(31)29(4)12-13-33-20-10-8-18(3)9-11-20/h5-11,14-15,17,26H,12-13,16H2,1-4H3,(H,28,32)
• InChIKey: OJRQZJHBAQXVRE-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide?

The IUPAC name of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide (CID 171654777) is N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide.

What is the SMILES notation for N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide?

The canonical SMILES for N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide is Cc1ccc(OCCN(C)C(=O)Cn2cc(NC(=O)C3Oc4cccc(C(C)C)c4O3)cn2)cc1.

What is the InChIKey of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide?

The InChIKey is OJRQZJHBAQXVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-17(2)21-6-5-7-22-24(21)35-26(34-22)25(32)28-19-14-27-30(15-19)16-23(31)29(4)12-13-33-20-10-8-18(3)9-11-20/h5-11,14-15,17,26H,12-13,16H2,1-4H3,(H,28,32).

What are the key properties of N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide?

N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-propan-2-yl-1,3-benzodioxole-2-carboxamide is sourced from PubChem (CID 171654777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).