N-(3,4-dichlorophenyl)adamantane-1-carboxamide

C17H19Cl2NO — CID 2838902

IUPACN-(3,4-dichlorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19Cl2NO/c18-14-2-1-13(6-15(14)19)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21)
InChIKeyPCNREFJETMXQPI-UHFFFAOYSA-N
MW324.25 g/mol
LogP5.15
Rot. Bonds2

About N-(3,4-dichlorophenyl)adamantane-1-carboxamide

N-(3,4-dichlorophenyl)adamantane-1-carboxamide (PubChem CID 2838902) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)adamantane-1-carboxamide
PubChem CID2838902
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC NameN-(3,4-dichlorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19Cl2NO/c18-14-2-1-13(6-15(14)19)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21)
InChIKeyPCNREFJETMXQPI-UHFFFAOYSA-N
XLogP5.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.25
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)adamantane-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)adamantane-1-carboxamide (CID 2838902) is N-(3,4-dichlorophenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)adamantane-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(3,4-dichlorophenyl)adamantane-1-carboxamide?
The InChIKey is PCNREFJETMXQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO/c18-14-2-1-13(6-15(14)19)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21).
What are the key properties of N-(3,4-dichlorophenyl)adamantane-1-carboxamide?
N-(3,4-dichlorophenyl)adamantane-1-carboxamide has a molecular weight of 324.25 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 2838902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).