PDMMKLRDPMUIFG-UHFFFAOYSA-N

C₁₉H₂₀N₂O₄ — CID 57423453

About PDMMKLRDPMUIFG-UHFFFAOYSA-N

PDMMKLRDPMUIFG-UHFFFAOYSA-N (PubChem CID 57423453) has the molecular formula C₁₉H₂₀N₂O₄ and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: PDMMKLRDPMUIFG-UHFFFAOYSA-N
• PubChem CID: 57423453
• Molecular Formula: C₁₉H₂₀N₂O₄
• Molecular Weight: 340.38 g/mol
• Exact Mass: 340.14
• IUPAC Name: methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate
• SMILES: COC(=O)C1(NC(=O)c2cc3ccccc3cc2N)CCC(=O)CC1
• InChI: InChI=1S/C19H20N2O4/c1-25-18(24)19(8-6-14(22)7-9-19)21-17(23)15-10-12-4-2-3-5-13(12)11-16(15)20/h2-5,10-11H,6-9,20H2,1H3,(H,21,23)
• InChIKey: PDMMKLRDPMUIFG-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.38
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of PDMMKLRDPMUIFG-UHFFFAOYSA-N?

The IUPAC name of PDMMKLRDPMUIFG-UHFFFAOYSA-N (CID 57423453) is methyl 1-[(3-aminonaphthalene-2-carbonyl)amino]-4-oxocyclohexane-1-carboxylate.

What is the SMILES notation for PDMMKLRDPMUIFG-UHFFFAOYSA-N?

The canonical SMILES for PDMMKLRDPMUIFG-UHFFFAOYSA-N is COC(=O)C1(NC(=O)c2cc3ccccc3cc2N)CCC(=O)CC1.

What is the InChIKey of PDMMKLRDPMUIFG-UHFFFAOYSA-N?

The InChIKey is PDMMKLRDPMUIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-18(24)19(8-6-14(22)7-9-19)21-17(23)15-10-12-4-2-3-5-13(12)11-16(15)20/h2-5,10-11H,6-9,20H2,1H3,(H,21,23).

What are the key properties of PDMMKLRDPMUIFG-UHFFFAOYSA-N?

PDMMKLRDPMUIFG-UHFFFAOYSA-N has a molecular weight of 340.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for PDMMKLRDPMUIFG-UHFFFAOYSA-N is sourced from PubChem (CID 57423453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 57423453 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.