N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide

C21H26Cl2N2O2 — CID 108539745

IUPACN-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCCNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H26Cl2N2O2/c22-16-1-2-18(23)17(8-16)20(27)25-4-3-24-19(26)12-21-9-13-5-14(10-21)7-15(6-13)11-21/h1-2,8,13-15H,3-7,9-12H2,(H,24,26)(H,25,27)
InChIKeyJCAWFPVSAAFGQM-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.45
Rot. Bonds6

About N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide

N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide (PubChem CID 108539745) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide
PubChem CID108539745
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC NameN-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCCNC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H26Cl2N2O2/c22-16-1-2-18(23)17(8-16)20(27)25-4-3-24-19(26)12-21-9-13-5-14(10-21)7-15(6-13)11-21/h1-2,8,13-15H,3-7,9-12H2,(H,24,26)(H,25,27)
InChIKeyJCAWFPVSAAFGQM-UHFFFAOYSA-N
XLogP4.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,4-dichlorobenzamide
CID 108571535
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3,4-dichlorobenzamide
CID 108537881
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide
CID 108539477
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]naphthalene-1-carboxamide
CID 108539739
N-[4-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,4-dichlorobenzamide
CID 4032449
2-(1-adamantyl)-N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]acetamide
CID 27646790
2-(1-adamantyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 2741139
N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 9475167
2,5-dichloro-N-[2-(methylamino)ethyl]benzamide
CID 62659102
N'-(1-adamantyl)-2,5-dichlorobenzohydrazide
CID 134120732
2,5-dichloro-N-[(2-methyl-2-adamantyl)methyl]benzamide
CID 7471208
2-(1-adamantyl)-N-(2-chloroethyl)acetamide
CID 79986232

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide?
The IUPAC name of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide (CID 108539745) is N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCCNC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide?
The InChIKey is JCAWFPVSAAFGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O2/c22-16-1-2-18(23)17(8-16)20(27)25-4-3-24-19(26)12-21-9-13-5-14(10-21)7-15(6-13)11-21/h1-2,8,13-15H,3-7,9-12H2,(H,24,26)(H,25,27).
What are the key properties of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide?
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide has a molecular weight of 409.36 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide is sourced from PubChem (CID 108539745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).