N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide

C18H28ClNO — CID 106131966

IUPACN-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28ClNO/c19-16-3-1-2-11(9-16)10-20-18(21)17-14-5-12-4-13(7-14)8-15(17)6-12/h11-17H,1-10H2,(H,20,21)
InChIKeyPWQWTQUYLZWTOE-UHFFFAOYSA-N
MW309.88 g/mol
LogP3.97
Rot. Bonds3

About N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide

N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide (PubChem CID 106131966) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide
PubChem CID106131966
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC NameN-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28ClNO/c19-16-3-1-2-11(9-16)10-20-18(21)17-14-5-12-4-13(7-14)8-15(17)6-12/h11-17H,1-10H2,(H,20,21)
InChIKeyPWQWTQUYLZWTOE-UHFFFAOYSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminocyclohexyl)methyl]adamantane-2-carboxamide
CID 106123817
N-(cyclohexylmethyl)adamantane-2-carboxamide
CID 55435889
N-[(3-chlorocyclohexyl)methyl]cyclobutanecarboxamide
CID 106132228
N-[(3-chlorocyclohexyl)methyl]oxane-4-carboxamide
CID 106132213
N-[(3-chlorocyclohexyl)methyl]-1,4-dioxane-2-carboxamide
CID 106131913
N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide
CID 106131848
N-[(3-chlorocyclohexyl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 106132007
N-(2-chlorocyclopentyl)adamantane-2-carboxamide
CID 106443807
N-[(3-chlorocyclohexyl)methyl]-4-fluorobenzamide
CID 106132319
N-(3-chloropropyl)adamantane-2-carboxamide
CID 81095692
N-(2-chloro-2-cyclopropylethyl)adamantane-2-carboxamide
CID 113273452
N-propyladamantane-2-carboxamide
CID 78913673

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide (CID 106131966) is N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide is O=C(NCC1CCCC(Cl)C1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide?
The InChIKey is PWQWTQUYLZWTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c19-16-3-1-2-11(9-16)10-20-18(21)17-14-5-12-4-13(7-14)8-15(17)6-12/h11-17H,1-10H2,(H,20,21).
What are the key properties of N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide?
N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide has a molecular weight of 309.88 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]adamantane-2-carboxamide is sourced from PubChem (CID 106131966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).