1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

C35H43N5O3 — CID 177363708

About 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 177363708) has the molecular formula C35H43N5O3 and a molecular weight of 581.76 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177363708
• Molecular Formula: C35H43N5O3
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.34
• IUPAC Name: 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
• SMILES: COc1ccc(CN2C(=O)CCN(c3ccc(N4CCC(N5CCC(c6ccc(N)cc6)CC5)CC4)cc3C)C2=O)cc1
• InChI: InChI=1S/C35H43N5O3/c1-25-23-31(38-20-15-30(16-21-38)37-18-13-28(14-19-37)27-5-7-29(36)8-6-27)9-12-33(25)39-22-17-34(41)40(35(39)42)24-26-3-10-32(43-2)11-4-26/h3-12,23,28,30H,13-22,24,36H2,1-2H3
• InChIKey: YCXIMLHTZMAMSW-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 82.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (CID 177363708) is 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is COc1ccc(CN2C(=O)CCN(c3ccc(N4CCC(N5CCC(c6ccc(N)cc6)CC5)CC4)cc3C)C2=O)cc1.

What is the InChIKey of 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?

The InChIKey is YCXIMLHTZMAMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O3/c1-25-23-31(38-20-15-30(16-21-38)37-18-13-28(14-19-37)27-5-7-29(36)8-6-27)9-12-33(25)39-22-17-34(41)40(35(39)42)24-26-3-10-32(43-2)11-4-26/h3-12,23,28,30H,13-22,24,36H2,1-2H3.

What are the key properties of 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?

1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 581.76 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177363708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).