[5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C26H29ClN4O4 — CID 3907012

About [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 3907012) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 3907012
• Molecular Formula: C26H29ClN4O4
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.19
• IUPAC Name: [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: CC(C)N(Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1)Cc1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O4/c1-19(2)30(17-20-5-3-4-6-24(20)27)18-23-11-12-25(35-23)26(32)29-15-13-28(14-16-29)21-7-9-22(10-8-21)31(33)34/h3-12,19H,13-18H2,1-2H3
• InChIKey: OBLPTVMDKRJGCU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 83.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 3907012) is [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CC(C)N(Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1)Cc1ccccc1Cl.

What is the InChIKey of [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is OBLPTVMDKRJGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-19(2)30(17-20-5-3-4-6-24(20)27)18-23-11-12-25(35-23)26(32)29-15-13-28(14-16-29)21-7-9-22(10-8-21)31(33)34/h3-12,19H,13-18H2,1-2H3.

What are the key properties of [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

[5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 497.00 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3907012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).