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

C48H58Cl3N9O2 — CID 159827555

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

benzoyl chloride;1-chloro-4-[(3S)-3-methylpiperazin-1-yl]phthalazine;[(2S)-4-(4-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 159827555) has the molecular formula C48H58Cl3N9O2 and a molecular weight of 899.41 g/mol. Its IUPAC name is benzoyl chloride;1-chloro-4-[(3S)-3-methylpiperazin-1-yl]phthalazine;[(2S)-4-(4-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: benzoyl chloride;1-chloro-4-[(3S)-3-methylpiperazin-1-yl]phthalazine;[(2S)-4-(4-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine
• PubChem CID: 159827555
• Molecular Formula: C48H58Cl3N9O2
• Molecular Weight: 899.41 g/mol
• Exact Mass: 897.38
• IUPAC Name: benzoyl chloride;1-chloro-4-[(3S)-3-methylpiperazin-1-yl]phthalazine;[(2S)-4-(4-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine
• SMILES: CCN(C(C)C)C(C)C.C[C@H]1CN(c2nnc(Cl)c3ccccc23)CCN1.C[C@H]1CN(c2nnc(Cl)c3ccccc23)CCN1C(=O)c1ccccc1.O=C(Cl)c1ccccc1
• InChI: InChI=1S/C20H19ClN4O.C13H15ClN4.C8H19N.C7H5ClO/c1-14-13-24(11-12-25(14)20(26)15-7-3-2-4-8-15)19-17-10-6-5-9-16(17)18(21)22-23-19;1-9-8-18(7-6-15-9)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-;;/m00../s1
• InChIKey: NNAPVPALUZMDOJ-AVIOJWNASA-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-[(3S)-3-methylpiperazin-1-yl]phthalazine;[(2S)-4-(4-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine?

The IUPAC name of benzoyl chloride;1-chloro-4-[(3S)-3-methylpiperazin-1-yl]phthalazine;[(2S)-4-(4-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine (CID 159827555) is benzoyl chloride;1-chloro-4-[(3S)-3-methylpiperazin-1-yl]phthalazine;[(2S)-4-(4-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine.

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

The canonical SMILES for benzoyl chloride;1-chloro-4-[(3S)-3-methylpiperazin-1-yl]phthalazine;[(2S)-4-(4-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine is CCN(C(C)C)C(C)C.C[C@H]1CN(c2nnc(Cl)c3ccccc23)CCN1.C[C@H]1CN(c2nnc(Cl)c3ccccc23)CCN1C(=O)c1ccccc1.O=C(Cl)c1ccccc1.

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

The InChIKey is NNAPVPALUZMDOJ-AVIOJWNASA-N. The full InChI is InChI=1S/C20H19ClN4O.C13H15ClN4.C8H19N.C7H5ClO/c1-14-13-24(11-12-25(14)20(26)15-7-3-2-4-8-15)19-17-10-6-5-9-16(17)18(21)22-23-19;1-9-8-18(7-6-15-9)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-;;/m00../s1.

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

benzoyl chloride;1-chloro-4-[(3S)-3-methylpiperazin-1-yl]phthalazine;[(2S)-4-(4-chlorophthalazin-1-yl)-2-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-[(3S)-3-methylpiperazin-1-yl]phthalazine;[(2S)-4-(4-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]-phenylmethanone;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 159827555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).