N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide

C30H49N5O4 — CID 171653884

About N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide

N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide (PubChem CID 171653884) has the molecular formula C30H49N5O4 and a molecular weight of 543.75 g/mol. Its IUPAC name is N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide.

Molecular Properties

• Compound Name: N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide
• PubChem CID: 171653884
• Molecular Formula: C30H49N5O4
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.38
• IUPAC Name: N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide
• SMILES: C=c1ccn(Cc2ccc(CNCCOCCOCCO)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC
• InChI: InChI=1S/C30H49N5O4/c1-5-7-8-13-33-30(34-28(31)9-6-2)29-24(3)12-15-35(29)23-26-11-10-25(21-27(26)37-4)22-32-14-17-38-19-20-39-18-16-36/h10-12,15,21,32-33,36H,3,5-9,13-14,16-20,22-23H2,1-2,4H3,(H2,31,34)/b30-29+
• InChIKey: ZZMHCRPCHXSEKJ-QVIHXGFCSA-N
• XLogP: 2.07
• TPSA: 115.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide?

The IUPAC name of N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide (CID 171653884) is N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide.

What is the SMILES notation for N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide?

The canonical SMILES for N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide is C=c1ccn(Cc2ccc(CNCCOCCOCCO)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC.

What is the InChIKey of N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide?

The InChIKey is ZZMHCRPCHXSEKJ-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H49N5O4/c1-5-7-8-13-33-30(34-28(31)9-6-2)29-24(3)12-15-35(29)23-26-11-10-25(21-27(26)37-4)22-32-14-17-38-19-20-39-18-16-36/h10-12,15,21,32-33,36H,3,5-9,13-14,16-20,22-23H2,1-2,4H3,(H2,31,34)/b30-29+.

What are the key properties of N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide?

N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide has a molecular weight of 543.75 g/mol, XLogP of 2.07, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[1-[[4-[[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]butanimidamide is sourced from PubChem (CID 171653884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).