3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane

C47H93N7O7 — CID 145195655

About 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane

3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane (PubChem CID 145195655) has the molecular formula C47H93N7O7 and a molecular weight of 868.30 g/mol. Its IUPAC name is 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane.

Molecular Properties

• Compound Name: 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane
• PubChem CID: 145195655
• Molecular Formula: C47H93N7O7
• Molecular Weight: 868.30 g/mol
• Exact Mass: 867.71
• IUPAC Name: 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane
• SMILES: C1CNCCN1.CC(C)(C)CCc1ccccc1.CCC.CCC(C)C(C(CC)OC)N(C)C(=O)CCC(C)C.COC(C(C)C(N)=O)C1CCCN1C=O.NC=O.NC=O
• InChI: InChI=1S/C16H33NO2.C12H18.C10H18N2O3.C4H10N2.C3H8.2CH3NO/c1-8-13(5)16(14(9-2)19-7)17(6)15(18)11-10-12(3)4;1-12(2,3)10-9-11-7-5-4-6-8-11;1-7(10(11)14)9(15-2)8-4-3-5-12(8)6-13;1-2-6-4-3-5-1;1-3-2;2*2-1-3/h12-14,16H,8-11H2,1-7H3;4-8H,9-10H2,1-3H3;6-9H,3-5H2,1-2H3,(H2,11,14);5-6H,1-4H2;3H2,1-2H3;2*1H,(H2,2,3)
• InChIKey: ANDPDESQZIYHEG-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 212.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.30
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane?

The IUPAC name of 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane (CID 145195655) is 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane.

What is the SMILES notation for 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane?

The canonical SMILES for 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane is C1CNCCN1.CC(C)(C)CCc1ccccc1.CCC.CCC(C)C(C(CC)OC)N(C)C(=O)CCC(C)C.COC(C(C)C(N)=O)C1CCCN1C=O.NC=O.NC=O.

What is the InChIKey of 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane?

The InChIKey is ANDPDESQZIYHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2.C12H18.C10H18N2O3.C4H10N2.C3H8.2CH3NO/c1-8-13(5)16(14(9-2)19-7)17(6)15(18)11-10-12(3)4;1-12(2,3)10-9-11-7-5-4-6-8-11;1-7(10(11)14)9(15-2)8-4-3-5-12(8)6-13;1-2-6-4-3-5-1;1-3-2;2*2-1-3/h12-14,16H,8-11H2,1-7H3;4-8H,9-10H2,1-3H3;6-9H,3-5H2,1-2H3,(H2,11,14);5-6H,1-4H2;3H2,1-2H3;2*1H,(H2,2,3).

What are the key properties of 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane?

3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane has a molecular weight of 868.30 g/mol, XLogP of 5.93, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbutylbenzene;formamide;3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide;N-(3-methoxy-5-methylheptan-4-yl)-N,4-dimethylpentanamide;piperazine;propane is sourced from PubChem (CID 145195655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).