2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide

C21H28ClN3O2 — CID 42896521

IUPAC2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide
SMILESCC(=O)Nc1ccc(NC(C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C21H28ClN3O2/c1-12(23-17-3-4-19(18(22)8-17)24-13(2)26)20(27)25-21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,12,14-16,23H,5-7,9-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyKCCHIRJKEDCCFG-UHFFFAOYSA-N
MW389.93 g/mol
LogP4.18
Rot. Bonds5

About 2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide

2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide (PubChem CID 42896521) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide.

Molecular Properties

Compound Name2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide
PubChem CID42896521
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide
SMILESCC(=O)Nc1ccc(NC(C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C21H28ClN3O2/c1-12(23-17-3-4-19(18(22)8-17)24-13(2)26)20(27)25-21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,12,14-16,23H,5-7,9-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyKCCHIRJKEDCCFG-UHFFFAOYSA-N
XLogP4.18
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-chloro-4-(1-cyclopropylethylamino)phenyl]acetamide
CID 43690232
2-(4-acetamido-3-chloroanilino)-N-(2-bromo-4-methylphenyl)propanamide
CID 24614973
5-acetamido-N-(1-adamantyl)-2-chlorobenzamide
CID 50957907
2-(4-acetamido-3-chloroanilino)-N-(2-ethoxyphenyl)propanamide
CID 47018355
(2S)-N-(1-adamantyl)-2-[[(R)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755398
N-(4-acetamido-3-chlorophenyl)-2-methylbutanamide
CID 18149192
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9334846
(2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride
CID 119276951
N-(2-chloro-4-fluorophenyl)-2-(4-fluoroanilino)propanamide
CID 51167752
N-[2-chloro-4-(oxolan-3-ylamino)phenyl]acetamide
CID 63331642
N-[2-chloro-4-[(5,5-dimethylthian-3-yl)amino]phenyl]acetamide
CID 79955537
N-[2-chloro-4-[1-(1-methylpiperidin-3-yl)ethylamino]phenyl]acetamide
CID 43690136

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide?
The IUPAC name of 2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide (CID 42896521) is 2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide.
What is the SMILES notation for 2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide?
The canonical SMILES for 2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide is CC(=O)Nc1ccc(NC(C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl.
What is the InChIKey of 2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide?
The InChIKey is KCCHIRJKEDCCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-12(23-17-3-4-19(18(22)8-17)24-13(2)26)20(27)25-21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,12,14-16,23H,5-7,9-11H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide?
2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide has a molecular weight of 389.93 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-3-chloroanilino)-N-(1-adamantyl)propanamide is sourced from PubChem (CID 42896521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).