N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide

C₁₈H₂₁Br₂N₃O₂ — CID 129439535

About N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide

N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide (PubChem CID 129439535) has the molecular formula C₁₈H₂₁Br₂N₃O₂ and a molecular weight of 471.19 g/mol. Its IUPAC name is N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide
• PubChem CID: 129439535
• Molecular Formula: C₁₈H₂₁Br₂N₃O₂
• Molecular Weight: 471.19 g/mol
• Exact Mass: 469.00
• IUPAC Name: N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide
• SMILES: CC(=NNC(=O)[C@]1(C)CC1(Br)Br)c1cccc(NC(=O)C2CCC2)c1
• InChI: InChI=1S/C18H21Br2N3O2/c1-11(22-23-16(25)17(2)10-18(17,19)20)13-7-4-8-14(9-13)21-15(24)12-5-3-6-12/h4,7-9,12H,3,5-6,10H2,1-2H3,(H,21,24)(H,23,25)/t17-/m0/s1
• InChIKey: MSUYICCOBYEYGQ-KRWDZBQOSA-N
• XLogP: 4.16
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.19
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?

The IUPAC name of N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide (CID 129439535) is N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?

The canonical SMILES for N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide is CC(=NNC(=O)[C@]1(C)CC1(Br)Br)c1cccc(NC(=O)C2CCC2)c1.

What is the InChIKey of N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?

The InChIKey is MSUYICCOBYEYGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21Br2N3O2/c1-11(22-23-16(25)17(2)10-18(17,19)20)13-7-4-8-14(9-13)21-15(24)12-5-3-6-12/h4,7-9,12H,3,5-6,10H2,1-2H3,(H,21,24)(H,23,25)/t17-/m0/s1.

What are the key properties of N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide?

N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide has a molecular weight of 471.19 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[N-[[(1S)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 129439535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129439535 — identifiers, structure, computed properties (public domain)

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