N-(3-isocyanatophenyl)octadecanamide

C25H40N2O2 — CID 71334473

IUPACN-(3-isocyanatophenyl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cccc(N=C=O)c1
InChIInChI=1S/C25H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)27-24-19-17-18-23(21-24)26-22-28/h17-19,21H,2-16,20H2,1H3,(H,27,29)
InChIKeyHQKXXPVULDURSI-UHFFFAOYSA-N
MW400.61 g/mol
LogP7.85
Rot. Bonds18

About N-(3-isocyanatophenyl)octadecanamide

N-(3-isocyanatophenyl)octadecanamide (PubChem CID 71334473) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is N-(3-isocyanatophenyl)octadecanamide.

Molecular Properties

Compound NameN-(3-isocyanatophenyl)octadecanamide
PubChem CID71334473
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC NameN-(3-isocyanatophenyl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cccc(N=C=O)c1
InChIInChI=1S/C25H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)27-24-19-17-18-23(21-24)26-22-28/h17-19,21H,2-16,20H2,1H3,(H,27,29)
InChIKeyHQKXXPVULDURSI-UHFFFAOYSA-N
XLogP7.85
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2-bromoacetyl)amino]phenyl]hexanamide
CID 46736711
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
N-(3-iodophenyl)octanamide
CID 55026619
N-(3-sulfanylphenyl)heptanamide
CID 173451208
N-(3-bromophenyl)heptanamide
CID 4596383
N-(3-ethylphenyl)decanamide
CID 4053743
N-(3-cyanophenyl)octanamide
CID 4958584
3-(heptanoylamino)benzamide
CID 54789184
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809

Frequently Asked Questions

What is the IUPAC name of N-(3-isocyanatophenyl)octadecanamide?
The IUPAC name of N-(3-isocyanatophenyl)octadecanamide (CID 71334473) is N-(3-isocyanatophenyl)octadecanamide.
What is the SMILES notation for N-(3-isocyanatophenyl)octadecanamide?
The canonical SMILES for N-(3-isocyanatophenyl)octadecanamide is CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(N=C=O)c1.
What is the InChIKey of N-(3-isocyanatophenyl)octadecanamide?
The InChIKey is HQKXXPVULDURSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)27-24-19-17-18-23(21-24)26-22-28/h17-19,21H,2-16,20H2,1H3,(H,27,29).
What are the key properties of N-(3-isocyanatophenyl)octadecanamide?
N-(3-isocyanatophenyl)octadecanamide has a molecular weight of 400.61 g/mol, XLogP of 7.85, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isocyanatophenyl)octadecanamide is sourced from PubChem (CID 71334473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).