1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one

C20H26ClNO — CID 51063471

IUPAC1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one
SMILESCc1ccc(NCCC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C20H26ClNO/c1-13-2-3-17(9-18(13)21)22-5-4-19(23)20-10-14-6-15(11-20)8-16(7-14)12-20/h2-3,9,14-16,22H,4-8,10-12H2,1H3
InChIKeyARKZNYPRJXZJEB-UHFFFAOYSA-N
MW331.89 g/mol
LogP5.24
Rot. Bonds5

About 1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one

1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one (PubChem CID 51063471) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one
PubChem CID51063471
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC Name1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one
SMILESCc1ccc(NCCC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C20H26ClNO/c1-13-2-3-17(9-18(13)21)22-5-4-19(23)20-10-14-6-15(11-20)8-16(7-14)12-20/h2-3,9,14-16,22H,4-8,10-12H2,1H3
InChIKeyARKZNYPRJXZJEB-UHFFFAOYSA-N
XLogP5.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.89
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(3-chloro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9395723
1-(1-adamantyl)-2-(4-chloroanilino)ethanone
CID 59322088
N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylaniline
CID 43110752
3-(3-chloro-4-methylanilino)-N-(2-chlorophenyl)propanamide
CID 109037798
3-(3-chloro-4-methylanilino)-N-(5-chloro-2-methylphenyl)propanamide
CID 109038378
N-(3-chloro-4-methylphenyl)-3-(3-fluoroanilino)propanamide
CID 109038643
N-(3-chloro-4-methoxyphenyl)-3-(3-chloro-4-methylanilino)propanamide
CID 109038668
2-(3-chloro-4-methylanilino)acetohydrazide
CID 865656
1-adamantyl-(3-fluoro-4-methylphenyl)methanone
CID 107128298
1-adamantyl-(4-fluoro-3,5-dimethylphenyl)methanone
CID 65298881
1-(1-adamantyl)-2-(5-chloro-2-fluorophenyl)ethanone
CID 103047976
N-[4-(3-fluoro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9427529

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one?
The IUPAC name of 1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one (CID 51063471) is 1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one?
The canonical SMILES for 1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one is Cc1ccc(NCCC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl.
What is the InChIKey of 1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one?
The InChIKey is ARKZNYPRJXZJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO/c1-13-2-3-17(9-18(13)21)22-5-4-19(23)20-10-14-6-15(11-20)8-16(7-14)12-20/h2-3,9,14-16,22H,4-8,10-12H2,1H3.
What are the key properties of 1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one?
1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one has a molecular weight of 331.89 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3-chloro-4-methylanilino)propan-1-one is sourced from PubChem (CID 51063471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).