N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide

C21H27ClN2O2 — CID 108539477

IUPACN-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCCNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H27ClN2O2/c22-18-3-1-2-17(9-18)20(26)24-5-4-23-19(25)13-21-10-14-6-15(11-21)8-16(7-14)12-21/h1-3,9,14-16H,4-8,10-13H2,(H,23,25)(H,24,26)
InChIKeyLUAZLHCTQAENNO-UHFFFAOYSA-N
MW374.91 g/mol
LogP3.79
Rot. Bonds6

About N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide

N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide (PubChem CID 108539477) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide
PubChem CID108539477
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC NameN-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCCNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H27ClN2O2/c22-18-3-1-2-17(9-18)20(26)24-5-4-23-19(25)13-21-10-14-6-15(11-21)8-16(7-14)12-21/h1-3,9,14-16H,4-8,10-13H2,(H,23,25)(H,24,26)
InChIKeyLUAZLHCTQAENNO-UHFFFAOYSA-N
XLogP3.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 53.79
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]-3,4-dichlorobenzamide
CID 108537881
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,5-dichlorobenzamide
CID 108539745
[3-[2-[[2-(1-adamantyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108537447
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,4-dichlorobenzamide
CID 108571535
2-(1-adamantyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 2741139
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]naphthalene-1-carboxamide
CID 108539739
N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 9475167
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
N'-[2-(1-adamantyl)acetyl]-3-bromobenzohydrazide
CID 40596742
N-[2-(1-adamantyl)ethyl]-4-chlorobenzamide
CID 2918721
2-(1-adamantyl)-N-(2-chloroethyl)acetamide
CID 79986232
2-(1-adamantyl)-N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]acetamide
CID 27646790

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide?
The IUPAC name of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide (CID 108539477) is N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide.
What is the SMILES notation for N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide?
The canonical SMILES for N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCCNC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide?
The InChIKey is LUAZLHCTQAENNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c22-18-3-1-2-17(9-18)20(26)24-5-4-23-19(25)13-21-10-14-6-15(11-21)8-16(7-14)12-21/h1-3,9,14-16H,4-8,10-13H2,(H,23,25)(H,24,26).
What are the key properties of N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide?
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-3-chlorobenzamide has a molecular weight of 374.91 g/mol, XLogP of 3.79, 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]-3-chlorobenzamide is sourced from PubChem (CID 108539477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).