N-(3-isocyanatophenyl)adamantane-1-carboxamide

C18H20N2O2 — CID 169353747

IUPACN-(3-isocyanatophenyl)adamantane-1-carboxamide
SMILESO=C=Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H20N2O2/c21-11-19-15-2-1-3-16(7-15)20-17(22)18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14H,4-6,8-10H2,(H,20,22)
InChIKeyBKXQGUMZGKUTJZ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.81
Rot. Bonds3

About N-(3-isocyanatophenyl)adamantane-1-carboxamide

N-(3-isocyanatophenyl)adamantane-1-carboxamide (PubChem CID 169353747) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-(3-isocyanatophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3-isocyanatophenyl)adamantane-1-carboxamide
PubChem CID169353747
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC NameN-(3-isocyanatophenyl)adamantane-1-carboxamide
SMILESO=C=Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H20N2O2/c21-11-19-15-2-1-3-16(7-15)20-17(22)18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14H,4-6,8-10H2,(H,20,22)
InChIKeyBKXQGUMZGKUTJZ-UHFFFAOYSA-N
XLogP3.81
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxyphenyl)adamantane-1-carboxamide
CID 4623893
N-(3-cyanophenyl)adamantane-1-carboxamide
CID 7788359
N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide
CID 171577019
N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336
N-[3-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787575
N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide
CID 16762867
N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide
CID 171576970
N-(3-hexoxyphenyl)adamantane-1-carboxamide
CID 54787334
N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide
CID 16772902
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide
CID 104779359
N-(4-formamidophenyl)adamantane-1-carboxamide
CID 168653489

Frequently Asked Questions

What is the IUPAC name of N-(3-isocyanatophenyl)adamantane-1-carboxamide?
The IUPAC name of N-(3-isocyanatophenyl)adamantane-1-carboxamide (CID 169353747) is N-(3-isocyanatophenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3-isocyanatophenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3-isocyanatophenyl)adamantane-1-carboxamide is O=C=Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(3-isocyanatophenyl)adamantane-1-carboxamide?
The InChIKey is BKXQGUMZGKUTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-11-19-15-2-1-3-16(7-15)20-17(22)18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14H,4-6,8-10H2,(H,20,22).
What are the key properties of N-(3-isocyanatophenyl)adamantane-1-carboxamide?
N-(3-isocyanatophenyl)adamantane-1-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isocyanatophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 169353747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).