N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine

C24H35FN4 — CID 88998013

About N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine

N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine (PubChem CID 88998013) has the molecular formula C24H35FN4 and a molecular weight of 398.57 g/mol. Its IUPAC name is N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine.

Molecular Properties

• Compound Name: N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine
• PubChem CID: 88998013
• Molecular Formula: C24H35FN4
• Molecular Weight: 398.57 g/mol
• Exact Mass: 398.28
• IUPAC Name: N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine
• SMILES: C=CC(C=C)=C(CC)/N=C(\C)[C@H]1C[C@@H]1C(=C)NC(C)C1=NC[C@@H](CCCF)N=C1
• InChI: InChI=1S/C24H35FN4/c1-7-19(8-2)23(9-3)29-17(5)22-13-21(22)16(4)28-18(6)24-15-26-20(14-27-24)11-10-12-25/h7-8,15,18,20-22,28H,1-2,4,9-14H2,3,5-6H3/b29-17+/t18?,20-,21-,22-/m1/s1
• InChIKey: OUHMUQCNGSSDDS-KDWIGDRTSA-N
• XLogP: 5.26
• TPSA: 49.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine?

The IUPAC name of N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine (CID 88998013) is N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine.

What is the SMILES notation for N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine?

The canonical SMILES for N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine is C=CC(C=C)=C(CC)/N=C(\C)[C@H]1C[C@@H]1C(=C)NC(C)C1=NC[C@@H](CCCF)N=C1.

What is the InChIKey of N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine?

The InChIKey is OUHMUQCNGSSDDS-KDWIGDRTSA-N. The full InChI is InChI=1S/C24H35FN4/c1-7-19(8-2)23(9-3)29-17(5)22-13-21(22)16(4)28-18(6)24-15-26-20(14-27-24)11-10-12-25/h7-8,15,18,20-22,28H,1-2,4,9-14H2,3,5-6H3/b29-17+/t18?,20-,21-,22-/m1/s1.

What are the key properties of N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine?

N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine has a molecular weight of 398.57 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,2S)-2-[N-(4-ethenylhexa-3,5-dien-3-yl)-C-methylcarbonimidoyl]cyclopropyl]ethenyl]-1-[(2R)-2-(3-fluoropropyl)-2,3-dihydropyrazin-5-yl]ethanamine is sourced from PubChem (CID 88998013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).