N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen

C₂₉H₃₆N₄O₂ — CID 157427335

About N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen

N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen (PubChem CID 157427335) has the molecular formula C₂₉H₃₆N₄O₂ and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen
• PubChem CID: 157427335
• Molecular Formula: C₂₉H₃₆N₄O₂
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen
• SMILES: Cc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C(=O)CN(C)C)C4)cc3)cc2)cc1.[H][H]
• InChI: InChI=1S/C29H34N4O2.H2/c1-21-5-7-22(8-6-21)23-9-11-24(12-10-23)29(35)30-25-13-15-26(16-14-25)33-18-17-27(19-33)32(4)28(34)20-31(2)3;/h5-16,27H,17-20H2,1-4H3,(H,30,35);1H
• InChIKey: BQCOPHQPEHOHNN-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen?

The IUPAC name of N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen (CID 157427335) is N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen.

What is the SMILES notation for N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen?

The canonical SMILES for N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen is Cc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCC(N(C)C(=O)CN(C)C)C4)cc3)cc2)cc1.[H][H].

What is the InChIKey of N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen?

The InChIKey is BQCOPHQPEHOHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2.H2/c1-21-5-7-22(8-6-21)23-9-11-24(12-10-23)29(35)30-25-13-15-26(16-14-25)33-18-17-27(19-33)32(4)28(34)20-31(2)3;/h5-16,27H,17-20H2,1-4H3,(H,30,35);1H.

What are the key properties of N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen?

N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen has a molecular weight of 472.63 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen is sourced from PubChem (CID 157427335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157427335 — identifiers, structure, computed properties (public domain)

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