7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide

C29H25N5O4 — CID 22136692

About 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide

7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide (PubChem CID 22136692) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide.

Molecular Properties

• Compound Name: 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide
• PubChem CID: 22136692
• Molecular Formula: C29H25N5O4
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.19
• IUPAC Name: 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2ccc(CN3C(=O)N(Cc4ccccc4[N+](=O)[O-])C(C)(c4ccccc4)C3=O)cc2c1
• InChI: InChI=1S/C29H25N5O4/c1-29(24-8-3-2-4-9-24)27(35)32(28(36)33(29)18-22-7-5-6-10-25(22)34(37)38)17-19-11-12-20-13-14-21(26(30)31)16-23(20)15-19/h2-16H,17-18H2,1H3,(H3,30,31)
• InChIKey: LZMMFAUSVAVZQG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 133.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide?

The IUPAC name of 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide (CID 22136692) is 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide.

What is the SMILES notation for 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide?

The canonical SMILES for 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2ccc(CN3C(=O)N(Cc4ccccc4[N+](=O)[O-])C(C)(c4ccccc4)C3=O)cc2c1.

What is the InChIKey of 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide?

The InChIKey is LZMMFAUSVAVZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c1-29(24-8-3-2-4-9-24)27(35)32(28(36)33(29)18-22-7-5-6-10-25(22)34(37)38)17-19-11-12-20-13-14-21(26(30)31)16-23(20)15-19/h2-16H,17-18H2,1H3,(H3,30,31).

What are the key properties of 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide?

7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide has a molecular weight of 507.55 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-methyl-3-[(2-nitrophenyl)methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 22136692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).