3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane

C29H41Cl2N5O4 — CID 162249968

About 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane

3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane (PubChem CID 162249968) has the molecular formula C29H41Cl2N5O4 and a molecular weight of 594.58 g/mol. Its IUPAC name is 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane.

Molecular Properties

• Compound Name: 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane
• PubChem CID: 162249968
• Molecular Formula: C29H41Cl2N5O4
• Molecular Weight: 594.58 g/mol
• Exact Mass: 593.25
• IUPAC Name: 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane
• SMILES: C.CC(C)COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H37Cl2N5O4.CH4/c1-20(2)19-39-27-17-22(3-6-26(27)35(37)38)31-21-7-11-34(12-8-21)28(36)9-10-32-13-15-33(16-14-32)23-4-5-24(29)25(30)18-23;/h3-6,17-18,20-21,31H,7-16,19H2,1-2H3;1H4
• InChIKey: ZXVVHZMUOQSMGI-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 91.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane?

The IUPAC name of 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane (CID 162249968) is 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane.

What is the SMILES notation for 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane?

The canonical SMILES for 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane is C.CC(C)COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane?

The InChIKey is ZXVVHZMUOQSMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N5O4.CH4/c1-20(2)19-39-27-17-22(3-6-26(27)35(37)38)31-21-7-11-34(12-8-21)28(36)9-10-32-13-15-33(16-14-32)23-4-5-24(29)25(30)18-23;/h3-6,17-18,20-21,31H,7-16,19H2,1-2H3;1H4.

What are the key properties of 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane?

3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane has a molecular weight of 594.58 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one;methane is sourced from PubChem (CID 162249968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).