N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide

C18H21Cl2NO2 — CID 17102619

IUPACN-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C18H21Cl2NO2/c1-23-16-14(19)5-13(6-15(16)20)17(22)21-18-7-10-2-11(8-18)4-12(3-10)9-18/h5-6,10-12H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyKTHDSCOLVNIASM-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.70
Rot. Bonds3

About N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide

N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide (PubChem CID 17102619) has the molecular formula C18H21Cl2NO2 and a molecular weight of 354.28 g/mol. Its IUPAC name is N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide
PubChem CID17102619
Molecular FormulaC18H21Cl2NO2
Molecular Weight354.28 g/mol
Exact Mass353.09
IUPAC NameN-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C18H21Cl2NO2/c1-23-16-14(19)5-13(6-15(16)20)17(22)21-18-7-10-2-11(8-18)4-12(3-10)9-18/h5-6,10-12H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyKTHDSCOLVNIASM-UHFFFAOYSA-N
XLogP4.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide?
The IUPAC name of N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide (CID 17102619) is N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide.
What is the SMILES notation for N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide?
The canonical SMILES for N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide is COc1c(Cl)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl.
What is the InChIKey of N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide?
The InChIKey is KTHDSCOLVNIASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO2/c1-23-16-14(19)5-13(6-15(16)20)17(22)21-18-7-10-2-11(8-18)4-12(3-10)9-18/h5-6,10-12H,2-4,7-9H2,1H3,(H,21,22).
What are the key properties of N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide?
N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide has a molecular weight of 354.28 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide is sourced from PubChem (CID 17102619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).