N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide

C27H33N5O4 — CID 22083118

About N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide

N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide (PubChem CID 22083118) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide
• PubChem CID: 22083118
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide
• SMILES: [H]/N=C(\N)c1ccc(/C=C/C(C)=O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1
• InChI: InChI=1S/C27H33N5O4/c1-18(33)3-4-20-5-6-22(26(29)30)17-25(20)35-16-13-31-27(34)21-7-9-23(10-8-21)36-24-11-14-32(15-12-24)19(2)28/h3-10,17,24,28H,11-16H2,1-2H3,(H3,29,30)(H,31,34)/b4-3+,28-19+
• InChIKey: RCFKXBNQHZOGGA-NMOITACYSA-N
• XLogP: 3.22
• TPSA: 141.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide?

The IUPAC name of N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide (CID 22083118) is N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide.

What is the SMILES notation for N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide?

The canonical SMILES for N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide is [H]/N=C(\N)c1ccc(/C=C/C(C)=O)c(OCCNC(=O)c2ccc(OC3CCN(/C(C)=N/[H])CC3)cc2)c1.

What is the InChIKey of N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide?

The InChIKey is RCFKXBNQHZOGGA-NMOITACYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-18(33)3-4-20-5-6-22(26(29)30)17-25(20)35-16-13-31-27(34)21-7-9-23(10-8-21)36-24-11-14-32(15-12-24)19(2)28/h3-10,17,24,28H,11-16H2,1-2H3,(H3,29,30)(H,31,34)/b4-3+,28-19+.

What are the key properties of N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide?

N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide has a molecular weight of 491.59 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide is sourced from PubChem (CID 22083118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).