3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium

C28H44N4O6+2 — CID 71597495

IUPAC3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium
SMILESCOc1cc(CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)Cc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C28H42N4O6/c1-37-25-17-21(7-9-23(25)33)19-27(35)31-15-5-13-29-11-3-4-12-30-14-6-16-32-28(36)20-22-8-10-24(34)26(18-22)38-2/h7-10,17-18,29-30,33-34H,3-6,11-16,19-20H2,1-2H3,(H,31,35)(H,32,36)/p+2
InChIKeyXKQYVDZNXRMQNJ-UHFFFAOYSA-P
MW532.68 g/mol
LogP-0.18
Rot. Bonds19

About 3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium

3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium (PubChem CID 71597495) has the molecular formula C28H44N4O6+2 and a molecular weight of 532.68 g/mol. Its IUPAC name is 3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium.

Molecular Properties

Compound Name3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium
PubChem CID71597495
Molecular FormulaC28H44N4O6+2
Molecular Weight532.68 g/mol
Exact Mass532.32
IUPAC Name3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium
SMILESCOc1cc(CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)Cc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C28H42N4O6/c1-37-25-17-21(7-9-23(25)33)19-27(35)31-15-5-13-29-11-3-4-12-30-14-6-16-32-28(36)20-22-8-10-24(34)26(18-22)38-2/h7-10,17-18,29-30,33-34H,3-6,11-16,19-20H2,1-2H3,(H,31,35)(H,32,36)/p+2
InChIKeyXKQYVDZNXRMQNJ-UHFFFAOYSA-P
XLogP-0.18
TPSA150.34 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3,4-dihydroxyphenyl)acetyl]amino]butyl-[3-[[2-(3,4-dihydroxyphenyl)acetyl]amino]propyl]azanium
CID 71597204
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
2-(3,4-dimethoxyphenyl)-N-[3-(methylamino)propyl]acetamide
CID 43600817
2-(4-hydroxy-3-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 71598518
2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethyl (2S,3S)-2-amino-3-methylpentanoate
CID 101136611
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
N-[2-[(2-chloroacetyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108575225
1-(2,4-dihydroxy-5-methoxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)ethanone
CID 42605359
2-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113199047
4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
2-(3,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)butyl]acetamide
CID 110288813

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium?
The IUPAC name of 3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium (CID 71597495) is 3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium.
What is the SMILES notation for 3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium?
The canonical SMILES for 3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium is COc1cc(CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)Cc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium?
The InChIKey is XKQYVDZNXRMQNJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H42N4O6/c1-37-25-17-21(7-9-23(25)33)19-27(35)31-15-5-13-29-11-3-4-12-30-14-6-16-32-28(36)20-22-8-10-24(34)26(18-22)38-2/h7-10,17-18,29-30,33-34H,3-6,11-16,19-20H2,1-2H3,(H,31,35)(H,32,36)/p+2.
What are the key properties of 3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium?
3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium has a molecular weight of 532.68 g/mol, XLogP of -0.18, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylazaniumyl]butyl]azanium is sourced from PubChem (CID 71597495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).