(2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide

C33H45N5O — CID 142217036

About (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide

(2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide (PubChem CID 142217036) has the molecular formula C33H45N5O and a molecular weight of 527.76 g/mol. Its IUPAC name is (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide.

Molecular Properties

• Compound Name: (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide
• PubChem CID: 142217036
• Molecular Formula: C33H45N5O
• Molecular Weight: 527.76 g/mol
• Exact Mass: 527.36
• IUPAC Name: (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide
• SMILES: [H]/N=C1C(=C\C(N)=N\CCCCCCCCCCC(=O)N2CCN(c3ccccc3)CC2)/CCc2ccccc2/1
• InChI: InChI=1S/C33H45N5O/c34-31(26-28-20-19-27-14-11-12-17-30(27)33(28)35)36-21-13-6-4-2-1-3-5-10-18-32(39)38-24-22-37(23-25-38)29-15-8-7-9-16-29/h7-9,11-12,14-17,26,35H,1-6,10,13,18-25H2,(H2,34,36)/b28-26-,35-33-
• InChIKey: DJABGIPWZGUXOH-QVXFKNJISA-N
• XLogP: 6.14
• TPSA: 85.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.76
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide?

The IUPAC name of (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide (CID 142217036) is (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide.

What is the SMILES notation for (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide?

The canonical SMILES for (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide is [H]/N=C1C(=C\C(N)=N\CCCCCCCCCCC(=O)N2CCN(c3ccccc3)CC2)/CCc2ccccc2/1.

What is the InChIKey of (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide?

The InChIKey is DJABGIPWZGUXOH-QVXFKNJISA-N. The full InChI is InChI=1S/C33H45N5O/c34-31(26-28-20-19-27-14-11-12-17-30(27)33(28)35)36-21-13-6-4-2-1-3-5-10-18-32(39)38-24-22-37(23-25-38)29-15-8-7-9-16-29/h7-9,11-12,14-17,26,35H,1-6,10,13,18-25H2,(H2,34,36)/b28-26-,35-33-.

What are the key properties of (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide?

(2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide has a molecular weight of 527.76 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(1-imino-3,4-dihydronaphthalen-2-ylidene)-N'-[11-oxo-11-(4-phenylpiperazin-1-yl)undecyl]ethanimidamide is sourced from PubChem (CID 142217036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).