N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide

C30H49N5O5 — CID 171654195

About N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide

N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide (PubChem CID 171654195) has the molecular formula C30H49N5O5 and a molecular weight of 559.75 g/mol. Its IUPAC name is N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide
• PubChem CID: 171654195
• Molecular Formula: C30H49N5O5
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.37
• IUPAC Name: N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide
• SMILES: C=c1ccn(Cc2ccc(COCCOCCOCCOCCN)cc2OC)/c1=C(/N=C(\C)N)NCCCCC
• InChI: InChI=1S/C30H49N5O5/c1-5-6-7-12-33-30(34-25(3)32)29-24(2)10-13-35(29)22-27-9-8-26(21-28(27)36-4)23-40-20-19-39-18-17-38-16-15-37-14-11-31/h8-10,13,21,33H,2,5-7,11-12,14-20,22-23,31H2,1,3-4H3,(H2,32,34)/b30-29+
• InChIKey: YJSYSFXJSYDIOB-QVIHXGFCSA-N
• XLogP: 1.70
• TPSA: 127.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide?

The IUPAC name of N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide (CID 171654195) is N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide.

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

The canonical SMILES for N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide is C=c1ccn(Cc2ccc(COCCOCCOCCOCCN)cc2OC)/c1=C(/N=C(\C)N)NCCCCC.

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

The InChIKey is YJSYSFXJSYDIOB-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H49N5O5/c1-5-6-7-12-33-30(34-25(3)32)29-24(2)10-13-35(29)22-27-9-8-26(21-28(27)36-4)23-40-20-19-39-18-17-38-16-15-37-14-11-31/h8-10,13,21,33H,2,5-7,11-12,14-20,22-23,31H2,1,3-4H3,(H2,32,34)/b30-29+.

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

N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide has a molecular weight of 559.75 g/mol, XLogP of 1.70, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]ethanimidamide is sourced from PubChem (CID 171654195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).