8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid

C38H64N4O5 — CID 175772367

IUPAC8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCC/N=C(\NC#N)Oc1ccccc1
InChIInChI=1S/C38H64N4O5/c1-3-5-6-7-10-16-24-34(4-2)46-37(45)28-20-12-9-14-22-31-42(30-21-13-8-11-19-27-36(43)44)32-23-29-40-38(41-33-39)47-35-25-17-15-18-26-35/h15,17-18,25-26,34H,3-14,16,19-24,27-32H2,1-2H3,(H,40,41)(H,43,44)
InChIKeyKGDKFIFDIMSWBM-UHFFFAOYSA-N
MW656.95 g/mol
LogP9.02
Rot. Bonds30

About 8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid

8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid (PubChem CID 175772367) has the molecular formula C38H64N4O5 and a molecular weight of 656.95 g/mol. Its IUPAC name is 8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
PubChem CID175772367
Molecular FormulaC38H64N4O5
Molecular Weight656.95 g/mol
Exact Mass656.49
IUPAC Name8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCC/N=C(\NC#N)Oc1ccccc1
InChIInChI=1S/C38H64N4O5/c1-3-5-6-7-10-16-24-34(4-2)46-37(45)28-20-12-9-14-22-31-42(30-21-13-8-11-19-27-36(43)44)32-23-29-40-38(41-33-39)47-35-25-17-15-18-26-35/h15,17-18,25-26,34H,3-14,16,19-24,27-32H2,1-2H3,(H,40,41)(H,43,44)
InChIKeyKGDKFIFDIMSWBM-UHFFFAOYSA-N
XLogP9.02
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.95
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl N'-butyl-N-cyanocarbamimidate
CID 139603444
nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376744
8-[3-aminopropyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid
CID 146447905
heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 139376743
ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 177064195
13-tetradecanoyloxypentadecanoic acid
CID 133048378
15-octadecanoyloxyheptadecanoic acid
CID 133049342
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
12-heptadecanoyloxytetradecanoic acid
CID 133049066
5-icosanoyloxyheptanoic acid
CID 138303172
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546

Frequently Asked Questions

What is the IUPAC name of 8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid?
The IUPAC name of 8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid (CID 175772367) is 8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid.
What is the SMILES notation for 8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid?
The canonical SMILES for 8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCC/N=C(\NC#N)Oc1ccccc1.
What is the InChIKey of 8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid?
The InChIKey is KGDKFIFDIMSWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N4O5/c1-3-5-6-7-10-16-24-34(4-2)46-37(45)28-20-12-9-14-22-31-42(30-21-13-8-11-19-27-36(43)44)32-23-29-40-38(41-33-39)47-35-25-17-15-18-26-35/h15,17-18,25-26,34H,3-14,16,19-24,27-32H2,1-2H3,(H,40,41)(H,43,44).
What are the key properties of 8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid?
8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid has a molecular weight of 656.95 g/mol, XLogP of 9.02, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[[(cyanoamino)-phenoxymethylidene]amino]propyl-(8-oxo-8-undecan-3-yloxyoctyl)amino]octanoic acid is sourced from PubChem (CID 175772367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).