N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide

C50H92N2O2 — CID 101291080

IUPACN-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NCc1cccc(CNC(=O)CCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C50H92N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-49(53)51-45-47-40-39-41-48(44-47)46-52-50(54)43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-41,44H,3-38,42-43,45-46H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyBPUTWBQFYOLAQH-UHFFFAOYSA-N
MW753.30 g/mol
LogP15.78
Rot. Bonds42

About N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide

N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide (PubChem CID 101291080) has the molecular formula C50H92N2O2 and a molecular weight of 753.30 g/mol. Its IUPAC name is N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide.

Molecular Properties

Compound NameN-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
PubChem CID101291080
Molecular FormulaC50H92N2O2
Molecular Weight753.30 g/mol
Exact Mass752.72
IUPAC NameN-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)NCc1cccc(CNC(=O)CCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C50H92N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-49(53)51-45-47-40-39-41-48(44-47)46-52-50(54)43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-41,44H,3-38,42-43,45-46H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyBPUTWBQFYOLAQH-UHFFFAOYSA-N
XLogP15.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.30
LogP ≤ 515.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 114302418
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CID 61017300
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CID 60894775
N-benzylundecanamide
CID 5078198
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
15-hydroxy-N-[[3-[(15-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
CID 101321577
N-[[4-(aminomethyl)phenyl]methyl]heptanamide
CID 114751908
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122
N-[(3,4-dichlorophenyl)methyl]nonanamide
CID 4058649
N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 118576354
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide?
The IUPAC name of N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide (CID 101291080) is N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide.
What is the SMILES notation for N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide?
The canonical SMILES for N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide is CCCCCCCCCCCCCCCCCCCCC(=O)NCc1cccc(CNC(=O)CCCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide?
The InChIKey is BPUTWBQFYOLAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H92N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-49(53)51-45-47-40-39-41-48(44-47)46-52-50(54)43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-41,44H,3-38,42-43,45-46H2,1-2H3,(H,51,53)(H,52,54).
What are the key properties of N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide?
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide has a molecular weight of 753.30 g/mol, XLogP of 15.78, 42 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide is sourced from PubChem (CID 101291080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).