N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride

C24H31ClN6O4 — CID 70092028

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride (PubChem CID 70092028) has the molecular formula C24H31ClN6O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride
• PubChem CID: 70092028
• Molecular Formula: C24H31ClN6O4
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.21
• IUPAC Name: N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride
• SMILES: Cl.NN=Cc1ccc(CNCC(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
• InChI: InChI=1S/C24H30N6O4.ClH/c25-28-13-19-3-1-18(2-4-19)12-26-14-23(31)27-15-24(32)30-9-7-29(8-10-30)16-20-5-6-21-22(11-20)34-17-33-21;/h1-6,11,13,26H,7-10,12,14-17,25H2,(H,27,31);1H
• InChIKey: BNMWQBOPJKXXJA-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 121.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride?

The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride (CID 70092028) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride.

What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride?

The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride is Cl.NN=Cc1ccc(CNCC(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.

What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride?

The InChIKey is BNMWQBOPJKXXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4.ClH/c25-28-13-19-3-1-18(2-4-19)12-26-14-23(31)27-15-24(32)30-9-7-29(8-10-30)16-20-5-6-21-22(11-20)34-17-33-21;/h1-6,11,13,26H,7-10,12,14-17,25H2,(H,27,31);1H.

What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride?

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride has a molecular weight of 503.00 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methanehydrazonoylphenyl)methylamino]acetamide;hydrochloride is sourced from PubChem (CID 70092028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).