N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide

C35H63N3O3 — CID 67662499

IUPACN-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide
SMILESCCCCCCCCNCC(O)CCCCCCCCCC(=O)NC(CCCCCC)CC(=O)Nc1ccccc1
InChIInChI=1S/C35H63N3O3/c1-3-5-7-9-15-22-28-36-30-33(39)26-20-13-11-10-12-14-21-27-34(40)38-32(25-17-8-6-4-2)29-35(41)37-31-23-18-16-19-24-31/h16,18-19,23-24,32-33,36,39H,3-15,17,20-22,25-30H2,1-2H3,(H,37,41)(H,38,40)
InChIKeyYLQJGQDICKFWFI-UHFFFAOYSA-N
MW573.91 g/mol
LogP8.29
Rot. Bonds28

About N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide

N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide (PubChem CID 67662499) has the molecular formula C35H63N3O3 and a molecular weight of 573.91 g/mol. Its IUPAC name is N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide.

Molecular Properties

Compound NameN-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide
PubChem CID67662499
Molecular FormulaC35H63N3O3
Molecular Weight573.91 g/mol
Exact Mass573.49
IUPAC NameN-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide
SMILESCCCCCCCCNCC(O)CCCCCCCCCC(=O)NC(CCCCCC)CC(=O)Nc1ccccc1
InChIInChI=1S/C35H63N3O3/c1-3-5-7-9-15-22-28-36-30-33(39)26-20-13-11-10-12-14-21-27-34(40)38-32(25-17-8-6-4-2)29-35(41)37-31-23-18-16-19-24-31/h16,18-19,23-24,32-33,36,39H,3-15,17,20-22,25-30H2,1-2H3,(H,37,41)(H,38,40)
InChIKeyYLQJGQDICKFWFI-UHFFFAOYSA-N
XLogP8.29
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.91
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid
CID 127048894
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
3-pentyl-N-phenylnonanamide
CID 155185761
butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
CID 21332461
formamide;N-phenylheptanamide
CID 143464966
1-[6-(2-hydroxytetradecylamino)hexylamino]tetradecan-2-ol
CID 21332395
1-(hexadecylamino)undecan-2-ol
CID 50915787
1-[7-(2-hydroxyheptylamino)heptylamino]heptan-2-ol
CID 21332422
(3R)-3-hydroxy-N-[6-oxo-1-(pentylamino)hexan-2-yl]tetradecanamide
CID 91135893
3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231
N-hydroxy-2-pentyl-N'-phenyloctanediamide
CID 134143927

Frequently Asked Questions

What is the IUPAC name of N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide?
The IUPAC name of N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide (CID 67662499) is N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide.
What is the SMILES notation for N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide?
The canonical SMILES for N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide is CCCCCCCCNCC(O)CCCCCCCCCC(=O)NC(CCCCCC)CC(=O)Nc1ccccc1.
What is the InChIKey of N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide?
The InChIKey is YLQJGQDICKFWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63N3O3/c1-3-5-7-9-15-22-28-36-30-33(39)26-20-13-11-10-12-14-21-27-34(40)38-32(25-17-8-6-4-2)29-35(41)37-31-23-18-16-19-24-31/h16,18-19,23-24,32-33,36,39H,3-15,17,20-22,25-30H2,1-2H3,(H,37,41)(H,38,40).
What are the key properties of N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide?
N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide has a molecular weight of 573.91 g/mol, XLogP of 8.29, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-anilino-1-oxononan-3-yl)-11-hydroxy-12-(octylamino)dodecanamide is sourced from PubChem (CID 67662499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).