N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide

C20H26ClNO — CID 3608533

IUPACN-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C20H26ClNO/c1-12-3-4-17(8-18(12)21)19(23)22-13(2)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,13-16H,5-7,9-11H2,1-2H3,(H,22,23)
InChIKeyAZHSDRVOJSHDMK-UHFFFAOYSA-N
MW331.89 g/mol
LogP4.98
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide

N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide (PubChem CID 3608533) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide
PubChem CID3608533
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C20H26ClNO/c1-12-3-4-17(8-18(12)21)19(23)22-13(2)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,13-16H,5-7,9-11H2,1-2H3,(H,22,23)
InChIKeyAZHSDRVOJSHDMK-UHFFFAOYSA-N
XLogP4.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(1-adamantyl)ethyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 4545371
N-[1-(1-adamantyl)ethyl]-4-iodobenzamide
CID 5104352
N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide
CID 3647377
N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 41152356
N-[1-(1-adamantyl)ethyl]-3,5-difluorobenzamide
CID 3958773
N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylaniline
CID 43110752
N-[(1R)-1-(1-adamantyl)ethyl]-4-propan-2-yloxybenzamide
CID 7929555
N-[(1R)-1-(1-adamantyl)ethyl]-4-cyanobenzamide
CID 7689203
N-[1-(1-adamantyl)ethyl]-4-(difluoromethoxy)benzamide
CID 5162241
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 4287223
N-[1-(1-adamantyl)ethyl]-3,5-dimethoxybenzamide
CID 2834608

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide (CID 3608533) is N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide is Cc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1Cl.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide?
The InChIKey is AZHSDRVOJSHDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO/c1-12-3-4-17(8-18(12)21)19(23)22-13(2)20-9-14-5-15(10-20)7-16(6-14)11-20/h3-4,8,13-16H,5-7,9-11H2,1-2H3,(H,22,23).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide?
N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide has a molecular weight of 331.89 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 3608533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).