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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Related Compounds

N-(1-adamantyl)-4-bromo-3-chlorobenzamide
CID 81295141
N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide
CID 57309710
N-[2-(1-adamantylcarbamoyl)phenyl]-3,4,5-trimethoxybenzamide
CID 2923053
N-(1-adamantyl)-2-amino-6-chloropyridine-4-carboxamide
CID 62153371
N-(1-adamantyl)-2-chloro-4-methylbenzamide
CID 2906667
N-(1-adamantyl)-4,5,6-trimethoxy-1H-indole-2-carboxamide
CID 4898756
N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide
CID 2966846
3,5-dichloro-4-methoxy-N-(4-methylcyclohexyl)benzamide
CID 46612296
3,5-dichloro-N-(1-cyclopropylethyl)-4-methoxybenzamide
CID 134040755
5-acetamido-N-(1-adamantyl)-2-chlorobenzamide
CID 50957907
N'-(1-adamantyl)-N-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108531425

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).