N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide

C37H45NO2 — CID 159844635

IUPACN,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide
SMILESCc1ccc(C2C3CC4CC(C3)CC2C4)cc1CC(=O)C(=O)Nc1cc(C2C3CC4CC(C3)CC2C4)ccc1C
InChIInChI=1S/C37H45NO2/c1-20-3-5-26(35-29-9-22-7-23(11-29)12-30(35)10-22)17-28(20)19-34(39)37(40)38-33-18-27(6-4-21(33)2)36-31-13-24-8-25(15-31)16-32(36)14-24/h3-6,17-18,22-25,29-32,35-36H,7-16,19H2,1-2H3,(H,38,40)
InChIKeyHSKASHMDNUSSTH-UHFFFAOYSA-N
MW535.77 g/mol
LogP8.13
Rot. Bonds6

About N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide

N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide (PubChem CID 159844635) has the molecular formula C37H45NO2 and a molecular weight of 535.77 g/mol. Its IUPAC name is N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide.

Molecular Properties

Compound NameN,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide
PubChem CID159844635
Molecular FormulaC37H45NO2
Molecular Weight535.77 g/mol
Exact Mass535.35
IUPAC NameN,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide
SMILESCc1ccc(C2C3CC4CC(C3)CC2C4)cc1CC(=O)C(=O)Nc1cc(C2C3CC4CC(C3)CC2C4)ccc1C
InChIInChI=1S/C37H45NO2/c1-20-3-5-26(35-29-9-22-7-23(11-29)12-30(35)10-22)17-28(20)19-34(39)37(40)38-33-18-27(6-4-21(33)2)36-31-13-24-8-25(15-31)16-32(36)14-24/h3-6,17-18,22-25,29-32,35-36H,7-16,19H2,1-2H3,(H,38,40)
InChIKeyHSKASHMDNUSSTH-UHFFFAOYSA-N
XLogP8.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,3-bis(5-tert-butyl-2-methylphenyl)-2-oxopropanamide
CID 159844631
N-(2-adamantyl)-3-benzamido-4-methylbenzamide
CID 78862723
2-[4-(2-adamantyl)piperazin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17266977
N-[(2-methoxy-2-adamantyl)methyl]-N'-(2-methyl-5-nitrophenyl)oxamide
CID 90624337
N-(2-methyl-5-nitrophenyl)adamantan-2-amine
CID 43718569
N-(1-adamantyl)-2-(2,5-dimethylphenyl)acetamide
CID 92682215
N-(5-bromo-2-methylphenyl)adamantan-2-amine
CID 43729666
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(2,5-dimethylphenyl)oxamide
CID 108531025
N-[5-(1,3-dioxan-2-yl)-2-methylphenyl]acetamide
CID 100818174
4-methyl-3-(propanoylamino)benzoate
CID 4745923
N-(5-cyclopropyl-2-methylphenyl)-4-nitrobenzamide
CID 126649145
2-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 122083115

Frequently Asked Questions

What is the IUPAC name of N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide?
The IUPAC name of N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide (CID 159844635) is N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide.
What is the SMILES notation for N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide?
The canonical SMILES for N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide is Cc1ccc(C2C3CC4CC(C3)CC2C4)cc1CC(=O)C(=O)Nc1cc(C2C3CC4CC(C3)CC2C4)ccc1C.
What is the InChIKey of N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide?
The InChIKey is HSKASHMDNUSSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO2/c1-20-3-5-26(35-29-9-22-7-23(11-29)12-30(35)10-22)17-28(20)19-34(39)37(40)38-33-18-27(6-4-21(33)2)36-31-13-24-8-25(15-31)16-32(36)14-24/h3-6,17-18,22-25,29-32,35-36H,7-16,19H2,1-2H3,(H,38,40).
What are the key properties of N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide?
N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide has a molecular weight of 535.77 g/mol, XLogP of 8.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis[5-(2-adamantyl)-2-methylphenyl]-2-oxopropanamide is sourced from PubChem (CID 159844635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).