Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine

C₄₈H₅₈Cl₃N₉O₂ — CID 158859032

About Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine

Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 158859032) has the molecular formula C₄₈H₅₈Cl₃N₉O₂ and a molecular weight of 899.41 g/mol. Its IUPAC name is benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine
• PubChem CID: 158859032
• Molecular Formula: C₄₈H₅₈Cl₃N₉O₂
• Molecular Weight: 899.41 g/mol
• Exact Mass: 897.38
• IUPAC Name: benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine
• SMILES: CCN(C(C)C)C(C)C.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccccc12.C[C@@H]1CNCCN1c1nnc(Cl)c2ccccc12.O=C(Cl)c1ccccc1
• InChI: InChI=1S/C20H19ClN4O.C13H15ClN4.C8H19N.C7H5ClO/c1-14-13-24(20(26)15-7-3-2-4-8-15)11-12-25(14)19-17-10-6-5-9-16(17)18(21)22-23-19;1-9-8-15-6-7-18(9)13-11-5-3-2-4-10(11)12(14)16-17-13;1-6-9(7(2)3)8(4)5;8-7(9)6-4-2-1-3-5-6/h2-10,14H,11-13H2,1H3;2-5,9,15H,6-8H2,1H3;7-8H,6H2,1-5H3;1-5H/t14-;9-;;/m11../s1
• InChIKey: JAKPHHJNLHUBHN-PLYFLORXSA-N
• XLogP: 9.91
• TPSA: 110.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.41
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine?

The IUPAC name of Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine (CID 158859032) is benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine?

The canonical SMILES for Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine is CCN(C(C)C)C(C)C.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccccc12.C[C@@H]1CNCCN1c1nnc(Cl)c2ccccc12.O=C(Cl)c1ccccc1.

What is the InChIKey of Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine?

The InChIKey is JAKPHHJNLHUBHN-PLYFLORXSA-N. The full InChI is InChI=1S/C20H19ClN4O.C13H15ClN4.C8H19N.C7H5ClO/c1-14-13-24(20(26)15-7-3-2-4-8-15)11-12-25(14)19-17-10-6-5-9-16(17)18(21)22-23-19;1-9-8-15-6-7-18(9)13-11-5-3-2-4-10(11)12(14)16-17-13;1-6-9(7(2)3)8(4)5;8-7(9)6-4-2-1-3-5-6/h2-10,14H,11-13H2,1H3;2-5,9,15H,6-8H2,1H3;7-8H,6H2,1-5H3;1-5H/t14-;9-;;/m11../s1.

What are the key properties of Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine?

Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 899.41 g/mol, XLogP of 9.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Benzoyl chloride;1-chloro-4-[(2R)-2-methylpiperazin-1-yl]phthalazine;[(3R)-4-(4-chlorophthalazin-1-yl)-3-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 158859032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158859032 — identifiers, structure, computed properties (public domain)

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