2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen

C28H39N5O3 — CID 145385424

About 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen

2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen (PubChem CID 145385424) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen
• PubChem CID: 145385424
• Molecular Formula: C28H39N5O3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.31
• IUPAC Name: 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen
• SMILES: COc1ccc(Nc2cc(NCC(=O)N(C)c3ccccc3)ccn2)cc1OCCCN1CCCC1.[H][H].[H][H]
• InChI: InChI=1S/C28H35N5O3.2H2/c1-32(24-9-4-3-5-10-24)28(34)21-30-22-13-14-29-27(20-22)31-23-11-12-25(35-2)26(19-23)36-18-8-17-33-15-6-7-16-33;;/h3-5,9-14,19-20H,6-8,15-18,21H2,1-2H3,(H2,29,30,31);2*1H
• InChIKey: YKWLQVJHLJNKSL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen?

The IUPAC name of 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen (CID 145385424) is 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen.

What is the SMILES notation for 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen?

The canonical SMILES for 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen is COc1ccc(Nc2cc(NCC(=O)N(C)c3ccccc3)ccn2)cc1OCCCN1CCCC1.[H][H].[H][H].

What is the InChIKey of 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen?

The InChIKey is YKWLQVJHLJNKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3.2H2/c1-32(24-9-4-3-5-10-24)28(34)21-30-22-13-14-29-27(20-22)31-23-11-12-25(35-2)26(19-23)36-18-8-17-33-15-6-7-16-33;;/h3-5,9-14,19-20H,6-8,15-18,21H2,1-2H3,(H2,29,30,31);2*1H.

What are the key properties of 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen?

2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen has a molecular weight of 493.65 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)anilino]-4-pyridinyl]amino]-N-methyl-N-phenylacetamide;molecular hydrogen is sourced from PubChem (CID 145385424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).